4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C27H29Cl2N2O6S4+ — CID 175989156

About 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 175989156) has the molecular formula C27H29Cl2N2O6S4+ and a molecular weight of 676.71 g/mol. Its IUPAC name is 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 175989156
• Molecular Formula: C27H29Cl2N2O6S4+
• Molecular Weight: 676.71 g/mol
• Exact Mass: 675.03
• IUPAC Name: 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCCN1C(=CC=CC=Cc2sc3ccc(Cl)cc3[n+]2CCCCS(=O)(=O)O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C27H28Cl2N2O6S4/c28-20-10-12-24-22(18-20)30(14-4-6-16-40(32,33)34)26(38-24)8-2-1-3-9-27-31(15-5-7-17-41(35,36)37)23-19-21(29)11-13-25(23)39-27/h1-3,8-13,18-19H,4-7,14-17H2,(H-,32,33,34,35,36,37)/p+1
• InChIKey: LRUGERRJMOCDMJ-UHFFFAOYSA-O
• XLogP: 6.85
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.71
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 175989156) is 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is O=S(=O)(O)CCCCN1C(=CC=CC=Cc2sc3ccc(Cl)cc3[n+]2CCCCS(=O)(=O)O)Sc2ccc(Cl)cc21.

What is the InChIKey of 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The InChIKey is LRUGERRJMOCDMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28Cl2N2O6S4/c28-20-10-12-24-22(18-20)30(14-4-6-16-40(32,33)34)26(38-24)8-2-1-3-9-27-31(15-5-7-17-41(35,36)37)23-19-21(29)11-13-25(23)39-27/h1-3,8-13,18-19H,4-7,14-17H2,(H-,32,33,34,35,36,37)/p+1.

What are the key properties of 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 676.71 g/mol, XLogP of 6.85, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 175989156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).