4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate

C107H100Cl3N10O20S11- — CID 91174920

IUPAC4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
SMILESCCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)[O-])/C=C1/Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].CCC(=Cc1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O)C=C1Sc2ccc(Cl)cc2N1CS(=O)(=O)[O-].CC[n+]1ccccc1.CN(C)c1ccc(C=Cc2nc3ccccc3s2)cc1.O=S(=O)([O-])CCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21
InChIInChI=1S/C35H32N2O8S2.C25H23ClN2O6S4.C23H21Cl2N3O6S4.C17H16N2S.C7H10N/c1-2-25(21-34-36(17-19-46(38,39)40)30-23-28(13-15-32(30)44-34)26-9-5-3-6-10-26)22-35-37(18-20-47(41,42)43)31-24-29(14-16-33(31)45-35)27-11-7-4-8-12-27;26-18-8-10-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-9-22(25)36-24;1-3-14(9-23-28(13-38(32,33)34)18-11-16(25)5-7-20(18)36-23)8-22-27(12-21(29)26-37(2,30)31)17-10-15(24)4-6-19(17)35-22;1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17;1-2-8-6-4-3-5-7-8/h3-16,21-24H,2,17-20H2,1H3,(H-,38,39,40,41,42,43);1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34);4-11H,3,12-13H2,1-2H3,(H-,26,29,32,33,34);3-12H,1-2H3;3-7H,2H2,1H3/q;;;;+1/p-2
InChIKeyHZFWWDNWMPKJPL-UHFFFAOYSA-L
MW2305.12 g/mol
LogP20.30
Rot. Bonds32

About 4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate

4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate (PubChem CID 91174920) has the molecular formula C107H100Cl3N10O20S11- and a molecular weight of 2305.12 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
PubChem CID91174920
Molecular FormulaC107H100Cl3N10O20S11-
Molecular Weight2305.12 g/mol
Exact Mass2301.31
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
SMILESCCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)[O-])/C=C1/Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].CCC(=Cc1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O)C=C1Sc2ccc(Cl)cc2N1CS(=O)(=O)[O-].CC[n+]1ccccc1.CN(C)c1ccc(C=Cc2nc3ccccc3s2)cc1.O=S(=O)([O-])CCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21
InChIInChI=1S/C35H32N2O8S2.C25H23ClN2O6S4.C23H21Cl2N3O6S4.C17H16N2S.C7H10N/c1-2-25(21-34-36(17-19-46(38,39)40)30-23-28(13-15-32(30)44-34)26-9-5-3-6-10-26)22-35-37(18-20-47(41,42)43)31-24-29(14-16-33(31)45-35)27-11-7-4-8-12-27;26-18-8-10-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-9-22(25)36-24;1-3-14(9-23-28(13-38(32,33)34)18-11-16(25)5-7-20(18)36-23)8-22-27(12-21(29)26-37(2,30)31)17-10-15(24)4-6-19(17)35-22;1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17;1-2-8-6-4-3-5-7-8/h3-16,21-24H,2,17-20H2,1H3,(H-,38,39,40,41,42,43);1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34);4-11H,3,12-13H2,1-2H3,(H-,26,29,32,33,34);3-12H,1-2H3;3-7H,2H2,1H3/q;;;;+1/p-2
InChIKeyHZFWWDNWMPKJPL-UHFFFAOYSA-L
XLogP20.30
TPSA412.98 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002305.12
LogP ≤ 520.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate (CID 91174920) is 4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate is CCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)[O-])/C=C1/Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].CCC(=Cc1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O)C=C1Sc2ccc(Cl)cc2N1CS(=O)(=O)[O-].CC[n+]1ccccc1.CN(C)c1ccc(C=Cc2nc3ccccc3s2)cc1.O=S(=O)([O-])CCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?
The InChIKey is HZFWWDNWMPKJPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H32N2O8S2.C25H23ClN2O6S4.C23H21Cl2N3O6S4.C17H16N2S.C7H10N/c1-2-25(21-34-36(17-19-46(38,39)40)30-23-28(13-15-32(30)44-34)26-9-5-3-6-10-26)22-35-37(18-20-47(41,42)43)31-24-29(14-16-33(31)45-35)27-11-7-4-8-12-27;26-18-8-10-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-9-22(25)36-24;1-3-14(9-23-28(13-38(32,33)34)18-11-16(25)5-7-20(18)36-23)8-22-27(12-21(29)26-37(2,30)31)17-10-15(24)4-6-19(17)35-22;1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17;1-2-8-6-4-3-5-7-8/h3-16,21-24H,2,17-20H2,1H3,(H-,38,39,40,41,42,43);1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34);4-11H,3,12-13H2,1-2H3,(H-,26,29,32,33,34);3-12H,1-2H3;3-7H,2H2,1H3/q;;;;+1/p-2.
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate?
4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate has a molecular weight of 2305.12 g/mol, XLogP of 20.30, 32 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;[5-chloro-2-[2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methanesulfonate;3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;1-ethylpyridin-1-ium;2-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethanesulfonate is sourced from PubChem (CID 91174920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).