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

C29H21F7N6O3S — CID 172814701

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

1-[2-fluoro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172814701) has the molecular formula C29H21F7N6O3S and a molecular weight of 666.58 g/mol. Its IUPAC name is 1-[2-fluoro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172814701
• Molecular Formula: C29H21F7N6O3S
• Molecular Weight: 666.58 g/mol
• Exact Mass: 666.13
• IUPAC Name: 1-[2-fluoro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-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(-n3cnc(-c4ccc(C(F)(F)F)cc4)n3)cc2F)c1
• InChI: InChI=1S/C29H21F7N6O3S/c1-16-2-3-18(12-45-14-28(31,32)33)23(10-16)42-24(43)13-46-27(42)39-26(44)38-22-9-8-20(11-21(22)30)41-15-37-25(40-41)17-4-6-19(7-5-17)29(34,35)36/h2-11,15H,12-14H2,1H3,(H,38,44)
• InChIKey: SQRKBHMVUAHQEI-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.58
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-[2-fluoro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 172814701) is 1-[2-fluoro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-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-[2-fluoro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for 1-[2-fluoro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-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(-n3cnc(-c4ccc(C(F)(F)F)cc4)n3)cc2F)c1.

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

The InChIKey is SQRKBHMVUAHQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F7N6O3S/c1-16-2-3-18(12-45-14-28(31,32)33)23(10-16)42-24(43)13-46-27(42)39-26(44)38-22-9-8-20(11-21(22)30)41-15-37-25(40-41)17-4-6-19(7-5-17)29(34,35)36/h2-11,15H,12-14H2,1H3,(H,38,44).

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

1-[2-fluoro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 666.58 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172814701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).