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

C23H16FNO5S — CID 1232300

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

3-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 1232300) has the molecular formula C23H16FNO5S and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• PubChem CID: 1232300
• Molecular Formula: C23H16FNO5S
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.07
• IUPAC Name: 3-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• SMILES: Cc1c(C(=O)O)cccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)o1
• InChI: InChI=1S/C23H16FNO5S/c1-13-17(3-2-4-18(13)22(27)28)19-10-9-16(30-19)11-20-21(26)25(23(29)31-20)12-14-5-7-15(24)8-6-14/h2-11H,12H2,1H3,(H,27,28)/b20-11+
• InChIKey: LFICQEATRHFBGJ-RGVLZGJSSA-N
• XLogP: 5.33
• TPSA: 87.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	5.33
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)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?

The IUPAC name of 3-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 1232300) is 3-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

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

The canonical SMILES for 3-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)o1.

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

The InChIKey is LFICQEATRHFBGJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H16FNO5S/c1-13-17(3-2-4-18(13)22(27)28)19-10-9-16(30-19)11-20-21(26)25(23(29)31-20)12-14-5-7-15(24)8-6-14/h2-11H,12H2,1H3,(H,27,28)/b20-11+.

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

3-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 437.45 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 1232300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).