2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C24H18ClFN2O4S — CID 126220143

About 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126220143) has the molecular formula C24H18ClFN2O4S and a molecular weight of 484.94 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 126220143
• Molecular Formula: C24H18ClFN2O4S
• Molecular Weight: 484.94 g/mol
• Exact Mass: 484.07
• IUPAC Name: 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c(C)n1-c1ccccc1C(=O)O
• InChI: InChI=1S/C24H18ClFN2O4S/c1-13-10-15(14(2)28(13)20-9-4-3-6-16(20)23(30)31)11-21-22(29)27(24(32)33-21)12-17-18(25)7-5-8-19(17)26/h3-11H,12H2,1-2H3,(H,30,31)/b21-11-
• InChIKey: VKRRRMQBDQIBEH-NHDPSOOVSA-N
• XLogP: 5.82
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.94
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126220143) is 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c(C)n1-c1ccccc1C(=O)O.

What is the InChIKey of 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is VKRRRMQBDQIBEH-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H18ClFN2O4S/c1-13-10-15(14(2)28(13)20-9-4-3-6-16(20)23(30)31)11-21-22(29)27(24(32)33-21)12-17-18(25)7-5-8-19(17)26/h3-11H,12H2,1-2H3,(H,30,31)/b21-11-.

What are the key properties of 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 484.94 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126220143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).