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

C23H17Cl2N3O3S — CID 137149850

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

2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 137149850) has the molecular formula C23H17Cl2N3O3S and a molecular weight of 486.38 g/mol. Its IUPAC name is 2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 137149850
• Molecular Formula: C23H17Cl2N3O3S
• Molecular Weight: 486.38 g/mol
• Exact Mass: 485.04
• IUPAC Name: 2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccccc1C(=O)O
• InChI: InChI=1S/C23H17Cl2N3O3S/c1-12-10-14(13(2)28(12)18-9-4-3-6-15(18)22(30)31)11-19-21(29)27-23(32-19)26-17-8-5-7-16(24)20(17)25/h3-11H,1-2H3,(H,30,31)(H,26,27,29)/b19-11-
• InChIKey: XEMYGYVNMUXKAZ-ODLFYWEKSA-N
• XLogP: 5.99
• TPSA: 83.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	5.99
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-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 137149850) is 2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccccc1C(=O)O.

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

The InChIKey is XEMYGYVNMUXKAZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S/c1-12-10-14(13(2)28(12)18-9-4-3-6-15(18)22(30)31)11-19-21(29)27-23(32-19)26-17-8-5-7-16(24)20(17)25/h3-11H,1-2H3,(H,30,31)(H,26,27,29)/b19-11-.

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

2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 486.38 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 137149850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).