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

C21H13FN2O4S — CID 135782451

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

4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 135782451) has the molecular formula C21H13FN2O4S and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 135782451
• Molecular Formula: C21H13FN2O4S
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.06
• IUPAC Name: 4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C1NC(=N\c2ccc(F)cc2)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1
• InChI: InChI=1S/C21H13FN2O4S/c22-14-5-7-15(8-6-14)23-19-18(29-21(27)24-19)11-16-9-10-17(28-16)12-1-3-13(4-2-12)20(25)26/h1-11H,(H,25,26)(H,23,24,27)/b18-11-
• InChIKey: NARKJRJIMJBBOV-WQRHYEAKSA-N
• XLogP: 5.31
• TPSA: 91.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 135782451) is 4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C1NC(=N\c2ccc(F)cc2)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1.

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

The InChIKey is NARKJRJIMJBBOV-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H13FN2O4S/c22-14-5-7-15(8-6-14)23-19-18(29-21(27)24-19)11-16-9-10-17(28-16)12-1-3-13(4-2-12)20(25)26/h1-11H,(H,25,26)(H,23,24,27)/b18-11-.

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

4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 408.41 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[4-(4-fluorophenyl)imino-2-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 135782451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).