ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate

C23H24N2O3S — CID 22775365

About ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate

ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 22775365) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 22775365
• Molecular Formula: C23H24N2O3S
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.15
• IUPAC Name: ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: CCOC(=O)c1ccc(/C=C2/S/C(=N\c3ccccc3)N(CC(C)C)C2=O)cc1
• InChI: InChI=1S/C23H24N2O3S/c1-4-28-22(27)18-12-10-17(11-13-18)14-20-21(26)25(15-16(2)3)23(29-20)24-19-8-6-5-7-9-19/h5-14,16H,4,15H2,1-3H3/b20-14+,24-23-
• InChIKey: OKUYOOWXOGRRMN-ZSICUCBDSA-N
• XLogP: 5.12
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 22775365) is ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate is CCOC(=O)c1ccc(/C=C2/S/C(=N\c3ccccc3)N(CC(C)C)C2=O)cc1.

What is the InChIKey of ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is OKUYOOWXOGRRMN-ZSICUCBDSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-4-28-22(27)18-12-10-17(11-13-18)14-20-21(26)25(15-16(2)3)23(29-20)24-19-8-6-5-7-9-19/h5-14,16H,4,15H2,1-3H3/b20-14+,24-23-.

What are the key properties of ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate?

ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 408.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 22775365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).