4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C19H10ClFN2O3S2 — CID 59535975

About 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 59535975) has the molecular formula C19H10ClFN2O3S2 and a molecular weight of 432.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• PubChem CID: 59535975
• Molecular Formula: C19H10ClFN2O3S2
• Molecular Weight: 432.89 g/mol
• Exact Mass: 431.98
• IUPAC Name: 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
• SMILES: O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2s1
• InChI: InChI=1S/C19H10ClFN2O3S2/c20-10-6-4-9(5-7-10)11-8-27-17(14(11)19(25)26)23-16(24)18-22-13-3-1-2-12(21)15(13)28-18/h1-8H,(H,23,24)(H,25,26)
• InChIKey: BPKYTILGAHSXGD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.89
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The IUPAC name of 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 59535975) is 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The canonical SMILES for 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cccc(F)c2s1.

What is the InChIKey of 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

The InChIKey is BPKYTILGAHSXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClFN2O3S2/c20-10-6-4-9(5-7-10)11-8-27-17(14(11)19(25)26)23-16(24)18-22-13-3-1-2-12(21)15(13)28-18/h1-8H,(H,23,24)(H,25,26).

What are the key properties of 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?

4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 432.89 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-2-[(7-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 59535975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).