methyl 3-[5-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate

C23H17FN2O4S — CID 137080376

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

methyl 3-[5-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate (PubChem CID 137080376) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl 3-[5-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
• PubChem CID: 137080376
• Molecular Formula: C23H17FN2O4S
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.09
• IUPAC Name: methyl 3-[5-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
• SMILES: COC(=O)c1ccc(C)c(-c2ccc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)o2)c1
• InChI: InChI=1S/C23H17FN2O4S/c1-13-3-4-14(22(28)29-2)11-18(13)19-10-9-17(30-19)12-20-21(27)26-23(31-20)25-16-7-5-15(24)6-8-16/h3-12H,1-2H3,(H,25,26,27)/b20-12+
• InChIKey: OJTFDZYWYARPRC-UDWIEESQSA-N
• XLogP: 5.07
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', '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 methyl 3-[5-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate?

The IUPAC name of methyl 3-[5-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate (CID 137080376) is methyl 3-[5-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate.

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

The canonical SMILES for methyl 3-[5-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2ccc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)o2)c1.

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

The InChIKey is OJTFDZYWYARPRC-UDWIEESQSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c1-13-3-4-14(22(28)29-2)11-18(13)19-10-9-17(30-19)12-20-21(27)26-23(31-20)25-16-7-5-15(24)6-8-16/h3-12H,1-2H3,(H,25,26,27)/b20-12+.

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

methyl 3-[5-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate has a molecular weight of 436.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate is sourced from PubChem (CID 137080376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).