1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea

C27H24N6O2S — CID 159562938

About 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea

1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 159562938) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 159562938
• Molecular Formula: C27H24N6O2S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.17
• IUPAC Name: 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CCc1ccccc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1
• InChI: InChI=1S/C27H24N6O2S/c1-3-19-6-4-5-7-23(19)33-24(34)16-36-27(33)30-26(35)29-21-12-10-20(11-13-21)25-28-17-32(31-25)22-14-8-18(2)9-15-22/h4-15,17H,3,16H2,1-2H3,(H,29,35)
• InChIKey: MGVQUEPAPKFDQK-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea (CID 159562938) is 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea is CCc1ccccc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1.

What is the InChIKey of 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is MGVQUEPAPKFDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-3-19-6-4-5-7-23(19)33-24(34)16-36-27(33)30-26(35)29-21-12-10-20(11-13-21)25-28-17-32(31-25)22-14-8-18(2)9-15-22/h4-15,17H,3,16H2,1-2H3,(H,29,35).

What are the key properties of 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 496.60 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 159562938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).