(5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one

C27H25FN2O4S — CID 41180381

About (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one

(5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one (PubChem CID 41180381) has the molecular formula C27H25FN2O4S and a molecular weight of 492.57 g/mol. Its IUPAC name is (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
• PubChem CID: 41180381
• Molecular Formula: C27H25FN2O4S
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.15
• IUPAC Name: (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2\S[C@@H](CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C27H25FN2O4S/c1-3-33-22-13-9-20(10-14-22)29-27-30(21-11-15-23(16-12-21)34-4-2)26(32)25(35-27)17-24(31)18-5-7-19(28)8-6-18/h5-16,25H,3-4,17H2,1-2H3/b29-27-/t25-/m0/s1
• InChIKey: KDLRKDPRHRKRSE-MHJKBTLGSA-N
• XLogP: 6.03
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one (CID 41180381) is (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\S[C@@H](CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(OCC)cc2)cc1.

What is the InChIKey of (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one?

The InChIKey is KDLRKDPRHRKRSE-MHJKBTLGSA-N. The full InChI is InChI=1S/C27H25FN2O4S/c1-3-33-22-13-9-20(10-14-22)29-27-30(21-11-15-23(16-12-21)34-4-2)26(32)25(35-27)17-24(31)18-5-7-19(28)8-6-18/h5-16,25H,3-4,17H2,1-2H3/b29-27-/t25-/m0/s1.

What are the key properties of (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one?

(5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one has a molecular weight of 492.57 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 41180381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).