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

C24H17ClN2O6S — CID 6176854

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

2-chloro-4-[5-[(E)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 6176854) has the molecular formula C24H17ClN2O6S and a molecular weight of 496.93 g/mol. Its IUPAC name is 2-chloro-4-[5-[(E)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[(E)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 6176854
• Molecular Formula: C24H17ClN2O6S
• Molecular Weight: 496.93 g/mol
• Exact Mass: 496.05
• IUPAC Name: 2-chloro-4-[5-[(E)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)c1
• InChI: InChI=1S/C24H17ClN2O6S/c1-13-3-2-4-15(9-13)26-21(28)12-27-22(29)20(34-24(27)32)11-16-6-8-19(33-16)14-5-7-17(23(30)31)18(25)10-14/h2-11H,12H2,1H3,(H,26,28)(H,30,31)/b20-11+
• InChIKey: YQCXKOJFCADAAW-RGVLZGJSSA-N
• XLogP: 5.28
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.93
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-4-[5-[(E)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-4-[5-[(E)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 6176854) is 2-chloro-4-[5-[(E)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-4-[5-[(E)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)c1.

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

The InChIKey is YQCXKOJFCADAAW-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H17ClN2O6S/c1-13-3-2-4-15(9-13)26-21(28)12-27-22(29)20(34-24(27)32)11-16-6-8-19(33-16)14-5-7-17(23(30)31)18(25)10-14/h2-11H,12H2,1H3,(H,26,28)(H,30,31)/b20-11+.

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

2-chloro-4-[5-[(E)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 496.93 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[(E)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6176854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).