3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate

C82H77Cl2N6O9S7+ — CID 91174487

IUPAC3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
SMILESCCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.O=C(O)C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C34H30N2O4S2.C28H31N2S2.C20H16Cl2N2O5S3/c1-3-24(21-34-35(2)30-23-28(15-17-32(30)41-34)26-12-8-5-9-13-26)20-33-36(18-19-42(37,38)39)29-22-27(14-16-31(29)40-33)25-10-6-4-7-11-25;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27;21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19/h4-17,20-23H,3,18-19H2,1-2H3;7-17H,5-6,18-19H2,1-4H3;2-5,8-10H,1,6-7,11H2,(H-,25,26,27,28,29)/q;+1;
InChIKeyHSTPUMHHLFEKHR-UHFFFAOYSA-N
MW1585.93 g/mol
LogP19.38
Rot. Bonds19

About 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate

3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate (PubChem CID 91174487) has the molecular formula C82H77Cl2N6O9S7+ and a molecular weight of 1585.93 g/mol. Its IUPAC name is 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate.

Molecular Properties

Compound Name3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
PubChem CID91174487
Molecular FormulaC82H77Cl2N6O9S7+
Molecular Weight1585.93 g/mol
Exact Mass1583.32
IUPAC Name3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
SMILESCCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.O=C(O)C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C34H30N2O4S2.C28H31N2S2.C20H16Cl2N2O5S3/c1-3-24(21-34-35(2)30-23-28(15-17-32(30)41-34)26-12-8-5-9-13-26)20-33-36(18-19-42(37,38)39)29-22-27(14-16-31(29)40-33)25-10-6-4-7-11-25;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27;21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19/h4-17,20-23H,3,18-19H2,1-2H3;7-17H,5-6,18-19H2,1-4H3;2-5,8-10H,1,6-7,11H2,(H-,25,26,27,28,29)/q;+1;
InChIKeyHSTPUMHHLFEKHR-UHFFFAOYSA-N
XLogP19.38
TPSA182.29 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.93
LogP ≤ 519.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate with MolForge

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Related Compounds

3-[5-chloro-2-[(Z)-fluoro-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177535618
3-[(2Z)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]-fluoromethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 177535619
4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 14177816
4-[(2Z)-2-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
CID 14646267
3-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 20595060
3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 20644056
3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 22090764
3-[2-[[3-(Carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
CID 53704526
2-[2-[3-[5-Chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
CID 53739499
3-[2-[[3-(Carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate
CID 54005068
4-[5-Chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;3-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 54037317
3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[(Z)-2-[(3-ethyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate
CID 54085429

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?
The IUPAC name of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate (CID 91174487) is 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate.
What is the SMILES notation for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?
The canonical SMILES for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate is CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.O=C(O)C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.
What is the InChIKey of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?
The InChIKey is HSTPUMHHLFEKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O4S2.C28H31N2S2.C20H16Cl2N2O5S3/c1-3-24(21-34-35(2)30-23-28(15-17-32(30)41-34)26-12-8-5-9-13-26)20-33-36(18-19-42(37,38)39)29-22-27(14-16-31(29)40-33)25-10-6-4-7-11-25;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27;21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19/h4-17,20-23H,3,18-19H2,1-2H3;7-17H,5-6,18-19H2,1-4H3;2-5,8-10H,1,6-7,11H2,(H-,25,26,27,28,29)/q;+1;.
What are the key properties of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate?
3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate has a molecular weight of 1585.93 g/mol, XLogP of 19.38, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;2-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate is sourced from PubChem (CID 91174487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).