4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C23H27N2O6S4+ — CID 58783071

About 4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 58783071) has the molecular formula C23H27N2O6S4+ and a molecular weight of 555.75 g/mol. Its IUPAC name is 4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 58783071
• Molecular Formula: C23H27N2O6S4+
• Molecular Weight: 555.75 g/mol
• Exact Mass: 555.07
• IUPAC Name: 4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCCN1C(=Cc2sc3ccccc3[n+]2CCCCS(=O)(=O)O)Sc2ccccc21
• InChI: InChI=1S/C23H26N2O6S4/c26-34(27,28)15-7-5-13-24-18-9-1-3-11-20(18)32-22(24)17-23-25(14-6-8-16-35(29,30)31)19-10-2-4-12-21(19)33-23/h1-4,9-12,17H,5-8,13-16H2,(H-,26,27,28,29,30,31)/p+1
• InChIKey: NKJNHFQEBMVUBY-UHFFFAOYSA-O
• XLogP: 4.44
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 58783071) is 4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

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

The canonical SMILES for 4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is O=S(=O)(O)CCCCN1C(=Cc2sc3ccccc3[n+]2CCCCS(=O)(=O)O)Sc2ccccc21.

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

The InChIKey is NKJNHFQEBMVUBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O6S4/c26-34(27,28)15-7-5-13-24-18-9-1-3-11-20(18)32-22(24)17-23-25(14-6-8-16-35(29,30)31)19-10-2-4-12-21(19)33-23/h1-4,9-12,17H,5-8,13-16H2,(H-,26,27,28,29,30,31)/p+1.

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

4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 555.75 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 58783071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).