1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C32H26F3N7O3S — CID 123508962

About 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methyl-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-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 123508962) has the molecular formula C32H26F3N7O3S and a molecular weight of 645.67 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-(5-methyl-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-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 123508962
• Molecular Formula: C32H26F3N7O3S
• Molecular Weight: 645.67 g/mol
• Exact Mass: 645.18
• IUPAC Name: 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)N=CC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C32H26F3N7O3S/c1-19(2)26-13-4-20(3)14-27(26)42-28(43)17-46-31(42)39-30(44)37-16-23(15-36)21-5-7-22(8-6-21)29-38-18-41(40-29)24-9-11-25(12-10-24)45-32(33,34)35/h4-14,16,18-19,23H,17H2,1-3H3
• InChIKey: RIWRUYIJRIFOBI-UHFFFAOYSA-N
• XLogP: 7.20
• 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	645.67
LogP ≤ 5	7.20
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-(5-methyl-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-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 123508962) is 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methyl-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-(5-methyl-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-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)N=CC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylidene]-3-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is RIWRUYIJRIFOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N7O3S/c1-19(2)26-13-4-20(3)14-27(26)42-28(43)17-46-31(42)39-30(44)37-16-23(15-36)21-5-7-22(8-6-21)29-38-18-41(40-29)24-9-11-25(12-10-24)45-32(33,34)35/h4-14,16,18-19,23H,17H2,1-3H3.

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-(5-methyl-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-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 645.67 g/mol, XLogP of 7.20, 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-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 123508962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).