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

C25H22ClN3O3S — CID 137138886

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

2-chloro-5-[3-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 137138886) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-chloro-5-[3-[(Z)-[2-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 137138886
• Molecular Formula: C25H22ClN3O3S
• Molecular Weight: 479.99 g/mol
• Exact Mass: 479.11
• IUPAC Name: 2-chloro-5-[3-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)S2)c1C
• InChI: InChI=1S/C25H22ClN3O3S/c1-13-6-5-7-21(15(13)3)27-25-28-23(30)22(33-25)11-17-10-14(2)29(16(17)4)18-8-9-20(26)19(12-18)24(31)32/h5-12H,1-4H3,(H,31,32)(H,27,28,30)/b22-11-
• InChIKey: NJJKGFSUDZMEPH-JJFYIABZSA-N
• XLogP: 5.95
• TPSA: 83.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.99
LogP ≤ 5	5.95
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-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 137138886) is 2-chloro-5-[3-[(Z)-[2-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)S2)c1C.

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

The InChIKey is NJJKGFSUDZMEPH-JJFYIABZSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-13-6-5-7-21(15(13)3)27-25-28-23(30)22(33-25)11-17-10-14(2)29(16(17)4)18-8-9-20(26)19(12-18)24(31)32/h5-12H,1-4H3,(H,31,32)(H,27,28,30)/b22-11-.

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

2-chloro-5-[3-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 479.99 g/mol, XLogP of 5.95, 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-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 137138886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).