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

C25H20ClN3O5S — CID 137118342

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

5-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 137118342) has the molecular formula C25H20ClN3O5S and a molecular weight of 509.97 g/mol. Its IUPAC name is 5-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 137118342
• Molecular Formula: C25H20ClN3O5S
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.08
• IUPAC Name: 5-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid
• SMILES: Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)S1
• InChI: InChI=1S/C25H20ClN3O5S/c1-12-7-15(14(3)29(12)18-9-16(23(31)32)8-17(10-18)24(33)34)11-21-22(30)28-25(35-21)27-20-6-4-5-19(26)13(20)2/h4-11H,1-3H3,(H,31,32)(H,33,34)(H,27,28,30)/b21-11-
• InChIKey: CLEJYIGJNYPKBQ-NHDPSOOVSA-N
• XLogP: 5.34
• TPSA: 120.99 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	509.97
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid (CID 137118342) is 5-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)S1.

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

The InChIKey is CLEJYIGJNYPKBQ-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H20ClN3O5S/c1-12-7-15(14(3)29(12)18-9-16(23(31)32)8-17(10-18)24(33)34)11-21-22(30)28-25(35-21)27-20-6-4-5-19(26)13(20)2/h4-11H,1-3H3,(H,31,32)(H,33,34)(H,27,28,30)/b21-11-.

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

5-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 509.97 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 137118342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).