4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid

C24H13Cl2N3O4S2 — CID 155569657

About 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid

4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid (PubChem CID 155569657) has the molecular formula C24H13Cl2N3O4S2 and a molecular weight of 542.43 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
• PubChem CID: 155569657
• Molecular Formula: C24H13Cl2N3O4S2
• Molecular Weight: 542.43 g/mol
• Exact Mass: 540.97
• IUPAC Name: 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
• SMILES: O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
• InChI: InChI=1S/C24H13Cl2N3O4S2/c25-12-6-8-15-18(10-12)35-24(28-15)29-21(30)11-5-7-13(23(32)33)16(9-11)27-22(31)20-19(26)14-3-1-2-4-17(14)34-20/h1-10H,(H,27,31)(H,32,33)(H,28,29,30)
• InChIKey: QTYJCGPVCVJIJK-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?

The IUPAC name of 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid (CID 155569657) is 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid.

What is the SMILES notation for 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?

The canonical SMILES for 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid is O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1.

What is the InChIKey of 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?

The InChIKey is QTYJCGPVCVJIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2N3O4S2/c25-12-6-8-15-18(10-12)35-24(28-15)29-21(30)11-5-7-13(23(32)33)16(9-11)27-22(31)20-19(26)14-3-1-2-4-17(14)34-20/h1-10H,(H,27,31)(H,32,33)(H,28,29,30).

What are the key properties of 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?

4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 542.43 g/mol, XLogP of 7.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 155569657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).