4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid

C35H29N2O4S2+ — CID 101069654

About 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid

4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid (PubChem CID 101069654) has the molecular formula C35H29N2O4S2+ and a molecular weight of 605.76 g/mol. Its IUPAC name is 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid
• PubChem CID: 101069654
• Molecular Formula: C35H29N2O4S2+
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.16
• IUPAC Name: 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid
• SMILES: CCC(=Cc1sc2ccccc2[n+]1Cc1ccc(C(=O)O)cc1)C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H28N2O4S2/c1-2-23(19-32-36(28-7-3-5-9-30(28)42-32)21-24-11-15-26(16-12-24)34(38)39)20-33-37(29-8-4-6-10-31(29)43-33)22-25-13-17-27(18-14-25)35(40)41/h3-20H,2,21-22H2,1H3,(H-,38,39,40,41)/p+1
• InChIKey: QFWQTXALDPBPQM-UHFFFAOYSA-O
• XLogP: 8.08
• TPSA: 81.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid?

The IUPAC name of 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid (CID 101069654) is 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid is CCC(=Cc1sc2ccccc2[n+]1Cc1ccc(C(=O)O)cc1)C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid?

The InChIKey is QFWQTXALDPBPQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H28N2O4S2/c1-2-23(19-32-36(28-7-3-5-9-30(28)42-32)21-24-11-15-26(16-12-24)34(38)39)20-33-37(29-8-4-6-10-31(29)43-33)22-25-13-17-27(18-14-25)35(40)41/h3-20H,2,21-22H2,1H3,(H-,38,39,40,41)/p+1.

What are the key properties of 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid?

4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid has a molecular weight of 605.76 g/mol, XLogP of 8.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 101069654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).