1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

C30H23F4N7O3S — CID 172861678

About 1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172861678) has the molecular formula C30H23F4N7O3S and a molecular weight of 637.62 g/mol. Its IUPAC name is 1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172861678
• Molecular Formula: C30H23F4N7O3S
• Molecular Weight: 637.62 g/mol
• Exact Mass: 637.15
• IUPAC Name: 1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(COCC(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(CC#N)cc4)n3)cc2F)c1
• InChI: InChI=1S/C30H23F4N7O3S/c1-18-2-5-21(14-44-16-30(32,33)34)25(12-18)41-26(42)15-45-29(41)38-28(43)37-24-9-6-20(13-23(24)31)27-36-17-40(39-27)22-7-3-19(4-8-22)10-11-35/h2-9,12-13,17H,10,14-16H2,1H3,(H,37,43)
• InChIKey: ZKYOOFUHVUKYKC-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 125.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.62
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
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-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 172861678) is 1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for 1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for 1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(COCC(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(CC#N)cc4)n3)cc2F)c1.

What is the InChIKey of 1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is ZKYOOFUHVUKYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4N7O3S/c1-18-2-5-21(14-44-16-30(32,33)34)25(12-18)41-26(42)15-45-29(41)38-28(43)37-24-9-6-20(13-23(24)31)27-36-17-40(39-27)22-7-3-19(4-8-22)10-11-35/h2-9,12-13,17H,10,14-16H2,1H3,(H,37,43).

What are the key properties of 1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 637.62 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[4-(cyanomethyl)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172861678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).