3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid

C33H35N2O4S2+ — CID 59923347

About 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid

3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid (PubChem CID 59923347) has the molecular formula C33H35N2O4S2+ and a molecular weight of 587.79 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid
• PubChem CID: 59923347
• Molecular Formula: C33H35N2O4S2+
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.20
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid
• SMILES: Cc1ccc2c(c1)sc(/C=C/C1=C/C(=C/C=C3\Sc4ccccc4N3CCC(=O)O)CC(C)(C)C1)[n+]2CCC(=O)O
• InChI: InChI=1S/C33H34N2O4S2/c1-22-8-11-26-28(18-22)41-30(35(26)17-15-32(38)39)13-10-24-19-23(20-33(2,3)21-24)9-12-29-34(16-14-31(36)37)25-6-4-5-7-27(25)40-29/h4-13,18-19H,14-17,20-21H2,1-3H3,(H-,36,37,38,39)/p+1
• InChIKey: DDJRXQHCCLEHRJ-UHFFFAOYSA-O
• XLogP: 7.59
• TPSA: 81.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid (CID 59923347) is 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid is Cc1ccc2c(c1)sc(/C=C/C1=C/C(=C/C=C3\Sc4ccccc4N3CCC(=O)O)CC(C)(C)C1)[n+]2CCC(=O)O.

What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid?

The InChIKey is DDJRXQHCCLEHRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34N2O4S2/c1-22-8-11-26-28(18-22)41-30(35(26)17-15-32(38)39)13-10-24-19-23(20-33(2,3)21-24)9-12-29-34(16-14-31(36)37)25-6-4-5-7-27(25)40-29/h4-13,18-19H,14-17,20-21H2,1-3H3,(H-,36,37,38,39)/p+1.

What are the key properties of 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid?

3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid has a molecular weight of 587.79 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propanoic acid is sourced from PubChem (CID 59923347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).