3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C32H27N3O3S3 — CID 59832382

About 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 59832382) has the molecular formula C32H27N3O3S3 and a molecular weight of 597.79 g/mol. Its IUPAC name is 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 59832382
• Molecular Formula: C32H27N3O3S3
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.12
• IUPAC Name: 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: Nc1ccc(Sc2cc(/C=C3/Sc4ccccc4N3CCCS(=O)(=O)[O-])c3ccccc3[n+]2-c2ccccc2)cc1
• InChI: InChI=1S/C32H27N3O3S3/c33-24-15-17-26(18-16-24)39-32-22-23(27-11-4-5-12-28(27)35(32)25-9-2-1-3-10-25)21-31-34(19-8-20-41(36,37)38)29-13-6-7-14-30(29)40-31/h1-7,9-18,21-22H,8,19-20,33H2
• InChIKey: WBYVNBTYFUKQOZ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 90.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 59832382) is 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is Nc1ccc(Sc2cc(/C=C3/Sc4ccccc4N3CCCS(=O)(=O)[O-])c3ccccc3[n+]2-c2ccccc2)cc1.

What is the InChIKey of 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is WBYVNBTYFUKQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O3S3/c33-24-15-17-26(18-16-24)39-32-22-23(27-11-4-5-12-28(27)35(32)25-9-2-1-3-10-25)21-31-34(19-8-20-41(36,37)38)29-13-6-7-14-30(29)40-31/h1-7,9-18,21-22H,8,19-20,33H2.

What are the key properties of 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 597.79 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[[2-(4-aminophenyl)sulfanyl-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59832382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).