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

C25H21NO5S — CID 126138825

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

3-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 126138825) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• PubChem CID: 126138825
• Molecular Formula: C25H21NO5S
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.11
• IUPAC Name: 3-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)o1
• InChI: InChI=1S/C25H21NO5S/c1-16-9-10-18(24(28)29)14-20(16)21-12-11-19(31-21)15-22-23(27)26(25(30)32-22)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,28,29)/b22-15+
• InChIKey: YKRHJVGCTMSBTH-PXLXIMEGSA-N
• XLogP: 5.62
• TPSA: 87.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 3-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (CID 126138825) is 3-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

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

The canonical SMILES for 3-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)o1.

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

The InChIKey is YKRHJVGCTMSBTH-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-16-9-10-18(24(28)29)14-20(16)21-12-11-19(31-21)15-22-23(27)26(25(30)32-22)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,28,29)/b22-15+.

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

3-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 447.51 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 126138825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).