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

C27H26FN3O3S — CID 126247381

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

methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (PubChem CID 126247381) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
• PubChem CID: 126247381
• Molecular Formula: C27H26FN3O3S
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.17
• IUPAC Name: methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
• SMILES: CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C27H26FN3O3S/c1-6-30-25(32)24(35-27(30)29-21-12-10-20(28)11-13-21)15-19-14-16(2)31(18(19)4)23-9-7-8-22(17(23)3)26(33)34-5/h7-15H,6H2,1-5H3/b24-15+,29-27-
• InChIKey: JIYAXCVGSVKRQM-BEJYLZJOSA-N
• XLogP: 5.95
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?

The IUPAC name of methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (CID 126247381) is methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.

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

The canonical SMILES for methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is JIYAXCVGSVKRQM-BEJYLZJOSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-6-30-25(32)24(35-27(30)29-21-12-10-20(28)11-13-21)15-19-14-16(2)31(18(19)4)23-9-7-8-22(17(23)3)26(33)34-5/h7-15H,6H2,1-5H3/b24-15+,29-27-.

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

methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate has a molecular weight of 491.59 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 126247381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).