4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid

C22H14ClNO5S — CID 126205735

About 4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid

4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 126205735) has the molecular formula C22H14ClNO5S and a molecular weight of 439.88 g/mol. Its IUPAC name is 4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
• PubChem CID: 126205735
• Molecular Formula: C22H14ClNO5S
• Molecular Weight: 439.88 g/mol
• Exact Mass: 439.03
• IUPAC Name: 4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)o1
• InChI: InChI=1S/C22H14ClNO5S/c1-12-9-13(21(26)27)5-7-17(12)18-8-6-16(29-18)11-19-20(25)24(22(28)30-19)15-4-2-3-14(23)10-15/h2-11H,1H3,(H,26,27)/b19-11+
• InChIKey: DFWNHOLISFTTCU-YBFXNURJSA-N
• XLogP: 5.85
• TPSA: 87.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.88
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid?

The IUPAC name of 4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid (CID 126205735) is 4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)o1.

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

The InChIKey is DFWNHOLISFTTCU-YBFXNURJSA-N. The full InChI is InChI=1S/C22H14ClNO5S/c1-12-9-13(21(26)27)5-7-17(12)18-8-6-16(29-18)11-19-20(25)24(22(28)30-19)15-4-2-3-14(23)10-15/h2-11H,1H3,(H,26,27)/b19-11+.

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

4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 439.88 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 126205735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).