4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C24H17ClN2O6S2 — CID 126182550

About 4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126182550) has the molecular formula C24H17ClN2O6S2 and a molecular weight of 529.00 g/mol. Its IUPAC name is 4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126182550
• Molecular Formula: C24H17ClN2O6S2
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.02
• IUPAC Name: 4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)C2=O)c1
• InChI: InChI=1S/C24H17ClN2O6S2/c1-34-16-4-2-3-14(10-16)26-21(28)12-27-22(29)20(35-24(27)32)11-15-6-8-19(33-15)17-9-13(23(30)31)5-7-18(17)25/h2-11H,12H2,1H3,(H,26,28)(H,30,31)/b20-11-
• InChIKey: ZQRQVHYQJFEVOD-JAIQZWGSSA-N
• XLogP: 5.70
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_G(7)', '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 4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126182550) is 4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)C2=O)c1.

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

The InChIKey is ZQRQVHYQJFEVOD-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H17ClN2O6S2/c1-34-16-4-2-3-14(10-16)26-21(28)12-27-22(29)20(35-24(27)32)11-15-6-8-19(33-15)17-9-13(23(30)31)5-7-18(17)25/h2-11H,12H2,1H3,(H,26,28)(H,30,31)/b20-11-.

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

4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 529.00 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[(Z)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126182550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).