1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C31H23F4N7O3S — CID 123927275

About 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 123927275) has the molecular formula C31H23F4N7O3S and a molecular weight of 649.63 g/mol. Its IUPAC name is 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 123927275
• Molecular Formula: C31H23F4N7O3S
• Molecular Weight: 649.63 g/mol
• Exact Mass: 649.15
• IUPAC Name: 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CC(C)c1cc(F)ccc1N1C(=O)CSC1=NC(=O)N=CC(C#N)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H23F4N7O3S/c1-18(2)25-13-22(32)7-12-26(25)42-27(43)16-46-30(42)39-29(44)37-15-21(14-36)19-3-5-20(6-4-19)28-38-17-41(40-28)23-8-10-24(11-9-23)45-31(33,34)35/h3-13,15,17-18,21H,16H2,1-2H3
• InChIKey: RVWURZTVIILBBM-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 125.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.63
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 123927275) is 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is CC(C)c1cc(F)ccc1N1C(=O)CSC1=NC(=O)N=CC(C#N)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is RVWURZTVIILBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F4N7O3S/c1-18(2)25-13-22(32)7-12-26(25)42-27(43)16-46-30(42)39-29(44)37-15-21(14-36)19-3-5-20(6-4-19)28-38-17-41(40-28)23-8-10-24(11-9-23)45-31(33,34)35/h3-13,15,17-18,21H,16H2,1-2H3.

What are the key properties of 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 649.63 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 123927275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).