3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane

C269H331Cl3N20O42S30+10 — CID 159049876

IUPAC3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane
SMILESC.CCC(=Cc1sc2ccc(C)cc2[n+]1CC)C=C1SC2C=CC(Cl)=CC2N1CCCS(=O)(=O)O.CCC(=Cc1sc2ccc(C)cc2[n+]1CC)C=C1SC2C=CC(OC)=CC2N1CCCS(=O)(=O)O.CCC(=Cc1sc2ccc(C)cc2[n+]1CCCCS(=O)(=O)O)C=C1SC2C=CC(C)=CC2N1CC.CCC(=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)O)C=C1SC2C=CC(OC)=CC2N1CC.CCC(=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CC.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CC)C=C1SC2C=CC(C)=CC2N1CCCS(=O)(=O)O.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CCC(C)S(=O)(=O)O)C=C1Sc2ccc(-c3ccccc3)cc2N1CC.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CCCS(=O)(=O)O)C=C1SC2C=CC(OC)=CC2N1CC.CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC.CCCC(=Cc1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC
InChIInChI=1S/C33H36N2O5S3.C27H34N2O6S3.C27H34N2O5S3.C27H32N2O5S3.C27H34N2O3S3.2C26H32N2O4S3.C25H27ClN2O4S3.C25H27ClN2O3S3.C25H29ClN2O3S3.CH4/c1-5-24(19-32-34(6-2)29-21-27(13-15-31(29)41-32)26-10-8-7-9-11-26)20-33-35(17-16-23(3)43(36,37)38)28-18-25(22-40-39-4)12-14-30(28)42-33;1-5-19(15-26-28(6-2)23-17-21(33-3)9-11-25(23)36-26)16-27-29(12-7-13-38(30,31)32)22-14-20(18-35-34-4)8-10-24(22)37-27;1-5-20(16-26-28(6-2)23-15-21(18-34-33-4)9-11-25(23)35-26)17-27-29(12-7-13-37(30,31)32)22-14-19(3)8-10-24(22)36-27;1-5-8-19(15-26-28(6-2)22-17-20(33-3)9-11-24(22)35-26)16-27-29(13-7-14-37(30,31)32)23-18-21(34-4)10-12-25(23)36-27;1-5-21(17-26-28(6-2)22-15-19(3)9-11-24(22)33-26)18-27-29(13-7-8-14-35(30,31)32)23-16-20(4)10-12-25(23)34-27;1-5-19(15-25-27(6-2)22-17-20(32-4)9-11-24(22)33-25)16-26-28(12-7-13-35(29,30)31)21-14-18(3)8-10-23(21)34-26;1-5-19(15-25-27(6-2)21-14-18(3)8-10-23(21)33-25)16-26-28(12-7-13-35(29,30)31)22-17-20(32-4)9-11-24(22)34-26;1-4-17(13-24-27(5-2)21-16-19(32-3)8-10-23(21)33-24)14-25-28(11-6-12-35(29,30)31)20-15-18(26)7-9-22(20)34-25;1-4-18(14-24-27(5-2)21-16-19(26)8-10-23(21)32-24)15-25-28(11-6-12-34(29,30)31)20-13-17(3)7-9-22(20)33-25;1-4-18(14-24-27(5-2)20-13-17(3)7-9-22(20)32-24)15-25-28(11-6-12-34(29,30)31)21-16-19(26)8-10-23(21)33-25;/h7-15,18-21,23H,5-6,16-17,22H2,1-4H3;8-11,14-17,23,25H,5-7,12-13,18H2,1-4H3;8-11,14-17,22,24H,5-7,12-13,18H2,1-4H3;9-12,15-18H,5-8,13-14H2,1-4H3;9-12,15-18,22,24H,5-8,13-14H2,1-4H3;2*8-11,14-17,22,24H,5-7,12-13H2,1-4H3;7-10,13-16H,4-6,11-12H2,1-3H3;7-10,13-16H,4-6,11-12H2,1-3H3;7-10,13-16,21,23H,4-6,11-12H2,1-3H3;1H4/p+10
InChIKeyKFOUOOLRUSINDE-UHFFFAOYSA-X
MW5585.07 g/mol
LogP60.98
Rot. Bonds98

About 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane

3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane (PubChem CID 159049876) has the molecular formula C269H331Cl3N20O42S30+10 and a molecular weight of 5585.07 g/mol. Its IUPAC name is 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane.

Molecular Properties

Compound Name3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane
PubChem CID159049876
Molecular FormulaC269H331Cl3N20O42S30+10
Molecular Weight5585.07 g/mol
Exact Mass5577.50
IUPAC Name3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane
SMILESC.CCC(=Cc1sc2ccc(C)cc2[n+]1CC)C=C1SC2C=CC(Cl)=CC2N1CCCS(=O)(=O)O.CCC(=Cc1sc2ccc(C)cc2[n+]1CC)C=C1SC2C=CC(OC)=CC2N1CCCS(=O)(=O)O.CCC(=Cc1sc2ccc(C)cc2[n+]1CCCCS(=O)(=O)O)C=C1SC2C=CC(C)=CC2N1CC.CCC(=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)O)C=C1SC2C=CC(OC)=CC2N1CC.CCC(=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CC.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CC)C=C1SC2C=CC(C)=CC2N1CCCS(=O)(=O)O.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CCC(C)S(=O)(=O)O)C=C1Sc2ccc(-c3ccccc3)cc2N1CC.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CCCS(=O)(=O)O)C=C1SC2C=CC(OC)=CC2N1CC.CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC.CCCC(=Cc1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC
InChIInChI=1S/C33H36N2O5S3.C27H34N2O6S3.C27H34N2O5S3.C27H32N2O5S3.C27H34N2O3S3.2C26H32N2O4S3.C25H27ClN2O4S3.C25H27ClN2O3S3.C25H29ClN2O3S3.CH4/c1-5-24(19-32-34(6-2)29-21-27(13-15-31(29)41-32)26-10-8-7-9-11-26)20-33-35(17-16-23(3)43(36,37)38)28-18-25(22-40-39-4)12-14-30(28)42-33;1-5-19(15-26-28(6-2)23-17-21(33-3)9-11-25(23)36-26)16-27-29(12-7-13-38(30,31)32)22-14-20(18-35-34-4)8-10-24(22)37-27;1-5-20(16-26-28(6-2)23-15-21(18-34-33-4)9-11-25(23)35-26)17-27-29(12-7-13-37(30,31)32)22-14-19(3)8-10-24(22)36-27;1-5-8-19(15-26-28(6-2)22-17-20(33-3)9-11-24(22)35-26)16-27-29(13-7-14-37(30,31)32)23-18-21(34-4)10-12-25(23)36-27;1-5-21(17-26-28(6-2)22-15-19(3)9-11-24(22)33-26)18-27-29(13-7-8-14-35(30,31)32)23-16-20(4)10-12-25(23)34-27;1-5-19(15-25-27(6-2)22-17-20(32-4)9-11-24(22)33-25)16-26-28(12-7-13-35(29,30)31)21-14-18(3)8-10-23(21)34-26;1-5-19(15-25-27(6-2)21-14-18(3)8-10-23(21)33-25)16-26-28(12-7-13-35(29,30)31)22-17-20(32-4)9-11-24(22)34-26;1-4-17(13-24-27(5-2)21-16-19(32-3)8-10-23(21)33-24)14-25-28(11-6-12-35(29,30)31)20-15-18(26)7-9-22(20)34-25;1-4-18(14-24-27(5-2)21-16-19(26)8-10-23(21)32-24)15-25-28(11-6-12-34(29,30)31)20-13-17(3)7-9-22(20)33-25;1-4-18(14-24-27(5-2)20-13-17(3)7-9-22(20)32-24)15-25-28(11-6-12-34(29,30)31)21-16-19(26)8-10-23(21)33-25;/h7-15,18-21,23H,5-6,16-17,22H2,1-4H3;8-11,14-17,23,25H,5-7,12-13,18H2,1-4H3;8-11,14-17,22,24H,5-7,12-13,18H2,1-4H3;9-12,15-18H,5-8,13-14H2,1-4H3;9-12,15-18,22,24H,5-8,13-14H2,1-4H3;2*8-11,14-17,22,24H,5-7,12-13H2,1-4H3;7-10,13-16H,4-6,11-12H2,1-3H3;7-10,13-16H,4-6,11-12H2,1-3H3;7-10,13-16,21,23H,4-6,11-12H2,1-3H3;1H4/p+10
InChIKeyKFOUOOLRUSINDE-UHFFFAOYSA-X
XLogP60.98
TPSA725.66 Ų
H-Bond Donors10
H-Bond Acceptors62
Rotatable Bonds98
Heavy Atoms364
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005585.07
LogP ≤ 560.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1062

Analyze 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane with MolForge

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What is the IUPAC name of 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane?
The IUPAC name of 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane (CID 159049876) is 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane.
What is the SMILES notation for 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane?
The canonical SMILES for 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane is C.CCC(=Cc1sc2ccc(C)cc2[n+]1CC)C=C1SC2C=CC(Cl)=CC2N1CCCS(=O)(=O)O.CCC(=Cc1sc2ccc(C)cc2[n+]1CC)C=C1SC2C=CC(OC)=CC2N1CCCS(=O)(=O)O.CCC(=Cc1sc2ccc(C)cc2[n+]1CCCCS(=O)(=O)O)C=C1SC2C=CC(C)=CC2N1CC.CCC(=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)O)C=C1SC2C=CC(OC)=CC2N1CC.CCC(=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CC.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CC)C=C1SC2C=CC(C)=CC2N1CCCS(=O)(=O)O.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CCC(C)S(=O)(=O)O)C=C1Sc2ccc(-c3ccccc3)cc2N1CC.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CCCS(=O)(=O)O)C=C1SC2C=CC(OC)=CC2N1CC.CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC.CCCC(=Cc1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC.
What is the InChIKey of 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane?
The InChIKey is KFOUOOLRUSINDE-UHFFFAOYSA-X. The full InChI is InChI=1S/C33H36N2O5S3.C27H34N2O6S3.C27H34N2O5S3.C27H32N2O5S3.C27H34N2O3S3.2C26H32N2O4S3.C25H27ClN2O4S3.C25H27ClN2O3S3.C25H29ClN2O3S3.CH4/c1-5-24(19-32-34(6-2)29-21-27(13-15-31(29)41-32)26-10-8-7-9-11-26)20-33-35(17-16-23(3)43(36,37)38)28-18-25(22-40-39-4)12-14-30(28)42-33;1-5-19(15-26-28(6-2)23-17-21(33-3)9-11-25(23)36-26)16-27-29(12-7-13-38(30,31)32)22-14-20(18-35-34-4)8-10-24(22)37-27;1-5-20(16-26-28(6-2)23-15-21(18-34-33-4)9-11-25(23)35-26)17-27-29(12-7-13-37(30,31)32)22-14-19(3)8-10-24(22)36-27;1-5-8-19(15-26-28(6-2)22-17-20(33-3)9-11-24(22)35-26)16-27-29(13-7-14-37(30,31)32)23-18-21(34-4)10-12-25(23)36-27;1-5-21(17-26-28(6-2)22-15-19(3)9-11-24(22)33-26)18-27-29(13-7-8-14-35(30,31)32)23-16-20(4)10-12-25(23)34-27;1-5-19(15-25-27(6-2)22-17-20(32-4)9-11-24(22)33-25)16-26-28(12-7-13-35(29,30)31)21-14-18(3)8-10-23(21)34-26;1-5-19(15-25-27(6-2)21-14-18(3)8-10-23(21)33-25)16-26-28(12-7-13-35(29,30)31)22-17-20(32-4)9-11-24(22)34-26;1-4-17(13-24-27(5-2)21-16-19(32-3)8-10-23(21)33-24)14-25-28(11-6-12-35(29,30)31)20-15-18(26)7-9-22(20)34-25;1-4-18(14-24-27(5-2)21-16-19(26)8-10-23(21)32-24)15-25-28(11-6-12-34(29,30)31)20-13-17(3)7-9-22(20)33-25;1-4-18(14-24-27(5-2)20-13-17(3)7-9-22(20)32-24)15-25-28(11-6-12-34(29,30)31)21-16-19(26)8-10-23(21)33-25;/h7-15,18-21,23H,5-6,16-17,22H2,1-4H3;8-11,14-17,23,25H,5-7,12-13,18H2,1-4H3;8-11,14-17,22,24H,5-7,12-13,18H2,1-4H3;9-12,15-18H,5-8,13-14H2,1-4H3;9-12,15-18,22,24H,5-8,13-14H2,1-4H3;2*8-11,14-17,22,24H,5-7,12-13H2,1-4H3;7-10,13-16H,4-6,11-12H2,1-3H3;7-10,13-16H,4-6,11-12H2,1-3H3;7-10,13-16,21,23H,4-6,11-12H2,1-3H3;1H4/p+10.
What are the key properties of 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane?
3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane has a molecular weight of 5585.07 g/mol, XLogP of 60.98, 98 rotatable bonds, 10 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[5-chloro-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]pent-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;3-[2-[2-[[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-(methylperoxymethyl)-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;methane is sourced from PubChem (CID 159049876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).