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

C21H12ClFN2O4S — CID 137034456

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

2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 137034456) has the molecular formula C21H12ClFN2O4S and a molecular weight of 442.86 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 137034456
• Molecular Formula: C21H12ClFN2O4S
• Molecular Weight: 442.86 g/mol
• Exact Mass: 442.02
• IUPAC Name: 2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
• InChI: InChI=1S/C21H12ClFN2O4S/c22-16-7-1-11(9-15(16)20(27)28)17-8-6-14(29-17)10-18-19(26)25-21(30-18)24-13-4-2-12(23)3-5-13/h1-10H,(H,27,28)(H,24,25,26)/b18-10-
• InChIKey: QOXWOEPXFXMKFW-ZDLGFXPLSA-N
• XLogP: 5.33
• TPSA: 91.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.86
LogP ≤ 5	5.33
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 2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 137034456) is 2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.

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

The InChIKey is QOXWOEPXFXMKFW-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H12ClFN2O4S/c22-16-7-1-11(9-15(16)20(27)28)17-8-6-14(29-17)10-18-19(26)25-21(30-18)24-13-4-2-12(23)3-5-13/h1-10H,(H,27,28)(H,24,25,26)/b18-10-.

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

2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 442.86 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 137034456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).