3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid

C24H20N2O4S — CID 137044427

About 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid

3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 137044427) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• PubChem CID: 137044427
• Molecular Formula: C24H20N2O4S
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.11
• IUPAC Name: 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• SMILES: CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4C)o3)S2)cc1
• InChI: InChI=1S/C24H20N2O4S/c1-3-15-5-8-17(9-6-15)25-24-26-22(27)21(31-24)13-18-10-11-20(30-18)19-12-16(23(28)29)7-4-14(19)2/h4-13H,3H2,1-2H3,(H,28,29)(H,25,26,27)/b21-13-
• InChIKey: ZXYKKPCFTIUVCG-BKUYFWCQSA-N
• XLogP: 5.41
• TPSA: 91.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (CID 137044427) is 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4C)o3)S2)cc1.

What is the InChIKey of 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The InChIKey is ZXYKKPCFTIUVCG-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-3-15-5-8-17(9-6-15)25-24-26-22(27)21(31-24)13-18-10-11-20(30-18)19-12-16(23(28)29)7-4-14(19)2/h4-13H,3H2,1-2H3,(H,28,29)(H,25,26,27)/b21-13-.

What are the key properties of 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 432.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 137044427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).