2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C24H19Cl2N3O3S — CID 137079692

About 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 137079692) has the molecular formula C24H19Cl2N3O3S and a molecular weight of 500.41 g/mol. Its IUPAC name is 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 137079692
• Molecular Formula: C24H19Cl2N3O3S
• Molecular Weight: 500.41 g/mol
• Exact Mass: 499.05
• IUPAC Name: 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)S1
• InChI: InChI=1S/C24H19Cl2N3O3S/c1-12-4-5-16(25)10-20(12)27-24-28-22(30)21(33-24)9-15-8-13(2)29(14(15)3)17-6-7-19(26)18(11-17)23(31)32/h4-11H,1-3H3,(H,31,32)(H,27,28,30)/b21-9-
• InChIKey: ZABAKQDICUKSIY-NKVSQWTQSA-N
• XLogP: 6.30
• TPSA: 83.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 137079692) is 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)S1.

What is the InChIKey of 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is ZABAKQDICUKSIY-NKVSQWTQSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3S/c1-12-4-5-16(25)10-20(12)27-24-28-22(30)21(33-24)9-15-8-13(2)29(14(15)3)17-6-7-19(26)18(11-17)23(31)32/h4-11H,1-3H3,(H,31,32)(H,27,28,30)/b21-9-.

What are the key properties of 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 500.41 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 137079692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).