3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C268H294ClN18O44S29Se+9 — CID 159463138

IUPAC3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
SMILESCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCS(=O)(=O)O.CCC(/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.CCC(=Cc1[se]c2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC.CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC.CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(C)cc2N1CC.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CCCS(=O)(=O)O)C=C1SC2C=CC(O)=CC2N1CC.CCC[n+]1c(C=C(C=C2Sc3ccc(OC)cc3N2CC)CC)sc2ccc(-c3ccccc3)cc21.CCOC1=CC2C(C=C1)SC(=CC(=Cc1sc3ccc(C)cc3[n+]1CS(=O)(=O)O)CC)N2CCS(=O)(=O)O.COC1=CC2C(C=C1)SC(=CC(C)=Cc1sc3ccc(-c4ccccc4)cc3[n+]1CC(C)S(=O)(=O)O)N2CC(C)S(=O)(=O)O
InChIInChI=1S/C33H32N2O6S4.C32H34N2O4S3.C32H34N2O4S2Se.C31H34N2O7S4.C31H32N2O3S3.C31H33N2OS2.C27H25ClN2O6S4.C26H32N2O6S3.C25H30N2O7S4/c1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31;1-4-23(19-31-33(5-2)28-22-26(38-3)14-16-30(28)39-31)20-32-34(17-9-10-18-41(35,36)37)27-21-25(13-15-29(27)40-32)24-11-7-6-8-12-24;1-4-23(19-31-33(5-2)27-22-26(38-3)14-15-29(27)39-31)20-32-34(17-9-10-18-40(35,36)37)28-21-25(13-16-30(28)41-32)24-11-7-6-8-12-24;1-20(15-31-33(19-22(3)44(37,38)39)27-17-25(40-4)11-13-29(27)42-31)14-30-32(18-21(2)43(34,35)36)26-16-24(10-12-28(26)41-30)23-8-6-5-7-9-23;1-4-23(19-30-32(5-2)26-18-22(3)12-14-28(26)37-30)20-31-33(16-9-17-39(34,35)36)27-21-25(13-15-29(27)38-31)24-10-7-6-8-11-24;1-5-17-33-26-20-24(23-11-9-8-10-12-23)13-15-28(26)36-31(33)19-22(6-2)18-30-32(7-3)27-21-25(34-4)14-16-29(27)35-30;1-18(15-25-29(12-14-40(34,35)36)22-17-20(28)8-10-23(22)37-25)16-26-30(11-4-13-39(31,32)33)27-21-6-3-2-5-19(21)7-9-24(27)38-26;1-4-18(14-25-27(5-2)22-16-20(29)8-10-24(22)35-25)15-26-28(11-6-12-37(30,31)32)21-13-19(17-34-33-3)7-9-23(21)36-26;1-4-18(14-25-27(16-38(31,32)33)20-12-17(3)6-8-22(20)36-25)13-24-26(10-11-37(28,29)30)21-15-19(34-5-2)7-9-23(21)35-24/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41);2*6-8,11-16,19-22H,4-5,9-10,17-18H2,1-3H3;5-17,21-22,27,29H,18-19H2,1-4H3,(H-,34,35,36,37,38,39);6-8,10-15,18-21H,4-5,9,16-17H2,1-3H3;8-16,18-21H,5-7,17H2,1-4H3;2-3,5-10,15-17H,4,11-14H2,1H3,(H-,31,32,33,34,35,36);7-10,13-16,22,24H,4-6,11-12,17H2,1-3H3,(H-,29,30,31,32);6-9,12-15,21,23H,4-5,10-11,16H2,1-3H3,(H-,28,29,30,31,32,33)/q;;;;;+1;;;/p+8
InChIKeyCVUYGCOZDITURV-UHFFFAOYSA-V
MW5515.74 g/mol
LogP58.84
Rot. Bonds90

About 3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 159463138) has the molecular formula C268H294ClN18O44S29Se+9 and a molecular weight of 5515.74 g/mol. Its IUPAC name is 3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
PubChem CID159463138
Molecular FormulaC268H294ClN18O44S29Se+9
Molecular Weight5515.74 g/mol
Exact Mass5510.20
IUPAC Name3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
SMILESCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCS(=O)(=O)O.CCC(/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.CCC(=Cc1[se]c2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC.CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC.CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(C)cc2N1CC.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CCCS(=O)(=O)O)C=C1SC2C=CC(O)=CC2N1CC.CCC[n+]1c(C=C(C=C2Sc3ccc(OC)cc3N2CC)CC)sc2ccc(-c3ccccc3)cc21.CCOC1=CC2C(C=C1)SC(=CC(=Cc1sc3ccc(C)cc3[n+]1CS(=O)(=O)O)CC)N2CCS(=O)(=O)O.COC1=CC2C(C=C1)SC(=CC(C)=Cc1sc3ccc(-c4ccccc4)cc3[n+]1CC(C)S(=O)(=O)O)N2CC(C)S(=O)(=O)O
InChIInChI=1S/C33H32N2O6S4.C32H34N2O4S3.C32H34N2O4S2Se.C31H34N2O7S4.C31H32N2O3S3.C31H33N2OS2.C27H25ClN2O6S4.C26H32N2O6S3.C25H30N2O7S4/c1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31;1-4-23(19-31-33(5-2)28-22-26(38-3)14-16-30(28)39-31)20-32-34(17-9-10-18-41(35,36)37)27-21-25(13-15-29(27)40-32)24-11-7-6-8-12-24;1-4-23(19-31-33(5-2)27-22-26(38-3)14-15-29(27)39-31)20-32-34(17-9-10-18-40(35,36)37)28-21-25(13-16-30(28)41-32)24-11-7-6-8-12-24;1-20(15-31-33(19-22(3)44(37,38)39)27-17-25(40-4)11-13-29(27)42-31)14-30-32(18-21(2)43(34,35)36)26-16-24(10-12-28(26)41-30)23-8-6-5-7-9-23;1-4-23(19-30-32(5-2)26-18-22(3)12-14-28(26)37-30)20-31-33(16-9-17-39(34,35)36)27-21-25(13-15-29(27)38-31)24-10-7-6-8-11-24;1-5-17-33-26-20-24(23-11-9-8-10-12-23)13-15-28(26)36-31(33)19-22(6-2)18-30-32(7-3)27-21-25(34-4)14-16-29(27)35-30;1-18(15-25-29(12-14-40(34,35)36)22-17-20(28)8-10-23(22)37-25)16-26-30(11-4-13-39(31,32)33)27-21-6-3-2-5-19(21)7-9-24(27)38-26;1-4-18(14-25-27(5-2)22-16-20(29)8-10-24(22)35-25)15-26-28(11-6-12-37(30,31)32)21-13-19(17-34-33-3)7-9-23(21)36-26;1-4-18(14-25-27(16-38(31,32)33)20-12-17(3)6-8-22(20)36-25)13-24-26(10-11-37(28,29)30)21-15-19(34-5-2)7-9-23(21)35-24/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41);2*6-8,11-16,19-22H,4-5,9-10,17-18H2,1-3H3;5-17,21-22,27,29H,18-19H2,1-4H3,(H-,34,35,36,37,38,39);6-8,10-15,18-21H,4-5,9,16-17H2,1-3H3;8-16,18-21H,5-7,17H2,1-4H3;2-3,5-10,15-17H,4,11-14H2,1H3,(H-,31,32,33,34,35,36);7-10,13-16,22,24H,4-6,11-12,17H2,1-3H3,(H-,29,30,31,32);6-9,12-15,21,23H,4-5,10-11,16H2,1-3H3,(H-,28,29,30,31,32,33)/q;;;;;+1;;;/p+8
InChIKeyCVUYGCOZDITURV-UHFFFAOYSA-V
XLogP58.84
TPSA801.36 Ų
H-Bond Donors13
H-Bond Acceptors58
Rotatable Bonds90
Heavy Atoms361
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005515.74
LogP ≤ 558.84
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1058

Analyze 3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 159463138) is 3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is CC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCS(=O)(=O)O.CCC(/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.CCC(=Cc1[se]c2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC.CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CC.CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(C)cc2N1CC.CCC(=Cc1sc2ccc(COOC)cc2[n+]1CCCS(=O)(=O)O)C=C1SC2C=CC(O)=CC2N1CC.CCC[n+]1c(C=C(C=C2Sc3ccc(OC)cc3N2CC)CC)sc2ccc(-c3ccccc3)cc21.CCOC1=CC2C(C=C1)SC(=CC(=Cc1sc3ccc(C)cc3[n+]1CS(=O)(=O)O)CC)N2CCS(=O)(=O)O.COC1=CC2C(C=C1)SC(=CC(C)=Cc1sc3ccc(-c4ccccc4)cc3[n+]1CC(C)S(=O)(=O)O)N2CC(C)S(=O)(=O)O.
What is the InChIKey of 3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?
The InChIKey is CVUYGCOZDITURV-UHFFFAOYSA-V. The full InChI is InChI=1S/C33H32N2O6S4.C32H34N2O4S3.C32H34N2O4S2Se.C31H34N2O7S4.C31H32N2O3S3.C31H33N2OS2.C27H25ClN2O6S4.C26H32N2O6S3.C25H30N2O7S4/c1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31;1-4-23(19-31-33(5-2)28-22-26(38-3)14-16-30(28)39-31)20-32-34(17-9-10-18-41(35,36)37)27-21-25(13-15-29(27)40-32)24-11-7-6-8-12-24;1-4-23(19-31-33(5-2)27-22-26(38-3)14-15-29(27)39-31)20-32-34(17-9-10-18-40(35,36)37)28-21-25(13-16-30(28)41-32)24-11-7-6-8-12-24;1-20(15-31-33(19-22(3)44(37,38)39)27-17-25(40-4)11-13-29(27)42-31)14-30-32(18-21(2)43(34,35)36)26-16-24(10-12-28(26)41-30)23-8-6-5-7-9-23;1-4-23(19-30-32(5-2)26-18-22(3)12-14-28(26)37-30)20-31-33(16-9-17-39(34,35)36)27-21-25(13-15-29(27)38-31)24-10-7-6-8-11-24;1-5-17-33-26-20-24(23-11-9-8-10-12-23)13-15-28(26)36-31(33)19-22(6-2)18-30-32(7-3)27-21-25(34-4)14-16-29(27)35-30;1-18(15-25-29(12-14-40(34,35)36)22-17-20(28)8-10-23(22)37-25)16-26-30(11-4-13-39(31,32)33)27-21-6-3-2-5-19(21)7-9-24(27)38-26;1-4-18(14-25-27(5-2)22-16-20(29)8-10-24(22)35-25)15-26-28(11-6-12-37(30,31)32)21-13-19(17-34-33-3)7-9-23(21)36-26;1-4-18(14-25-27(16-38(31,32)33)20-12-17(3)6-8-22(20)36-25)13-24-26(10-11-37(28,29)30)21-15-19(34-5-2)7-9-23(21)35-24/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41);2*6-8,11-16,19-22H,4-5,9-10,17-18H2,1-3H3;5-17,21-22,27,29H,18-19H2,1-4H3,(H-,34,35,36,37,38,39);6-8,10-15,18-21H,4-5,9,16-17H2,1-3H3;8-16,18-21H,5-7,17H2,1-4H3;2-3,5-10,15-17H,4,11-14H2,1H3,(H-,31,32,33,34,35,36);7-10,13-16,22,24H,4-6,11-12,17H2,1-3H3,(H-,29,30,31,32);6-9,12-15,21,23H,4-5,10-11,16H2,1-3H3,(H-,28,29,30,31,32,33)/q;;;;;+1;;;/p+8.
What are the key properties of 3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?
3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 5515.74 g/mol, XLogP of 58.84, 90 rotatable bonds, 13 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]-2-methylprop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid;2-[5-ethoxy-2-[2-[[5-methyl-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]ethanesulfonic acid;3-[2-[2-[(3-ethyl-5-hydroxy-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;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid;4-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid;2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-3-propyl-1,3-benzothiazol-3-ium;3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid;1-[5-methoxy-2-[2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3a,7a-dihydro-1,3-benzothiazol-3-yl]propane-2-sulfonic acid;3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 159463138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).