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

C24H16ClF3N2O4S — CID 46853016

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

2-chloro-5-[3-[(Z)-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 46853016) has the molecular formula C24H16ClF3N2O4S and a molecular weight of 520.92 g/mol. Its IUPAC name is 2-chloro-5-[3-[(Z)-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[3-[(Z)-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 46853016
• Molecular Formula: C24H16ClF3N2O4S
• Molecular Weight: 520.92 g/mol
• Exact Mass: 520.05
• IUPAC Name: 2-chloro-5-[3-[(Z)-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(/C=C2\SC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
• InChI: InChI=1S/C24H16ClF3N2O4S/c1-12-8-14(13(2)29(12)17-6-7-19(25)18(11-17)22(32)33)9-20-21(31)30(23(34)35-20)16-5-3-4-15(10-16)24(26,27)28/h3-11H,1-2H3,(H,32,33)/b20-9-
• InChIKey: LJJMTUBAIFFBAJ-UKWGHVSLSA-N
• XLogP: 6.71
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.92
LogP ≤ 5	6.71
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-chloro-5-[3-[(Z)-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[3-[(Z)-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 46853016) is 2-chloro-5-[3-[(Z)-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-5-[3-[(Z)-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=C2\SC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1.

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

The InChIKey is LJJMTUBAIFFBAJ-UKWGHVSLSA-N. The full InChI is InChI=1S/C24H16ClF3N2O4S/c1-12-8-14(13(2)29(12)17-6-7-19(25)18(11-17)22(32)33)9-20-21(31)30(23(34)35-20)16-5-3-4-15(10-16)24(26,27)28/h3-11H,1-2H3,(H,32,33)/b20-9-.

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

2-chloro-5-[3-[(Z)-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 520.92 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-[(Z)-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 46853016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).