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

C30H24F6N6O3S — CID 165388088

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

(1Z)-1-[3-[3-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 165388088) has the molecular formula C30H24F6N6O3S and a molecular weight of 662.62 g/mol. Its IUPAC name is (1Z)-1-[3-[3-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[3-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 165388088
• Molecular Formula: C30H24F6N6O3S
• Molecular Weight: 662.62 g/mol
• Exact Mass: 662.15
• IUPAC Name: (1Z)-1-[3-[3-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: Cc1cc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)ccc1NC(=O)/N=C1\SCC(=O)N1c1cccc(C)c1COCC(F)(F)F
• InChI: InChI=1S/C30H24F6N6O3S/c1-17-4-3-5-24(22(17)13-45-15-29(31,32)33)42-25(43)14-46-28(42)39-27(44)38-23-11-6-19(12-18(23)2)26-37-16-41(40-26)21-9-7-20(8-10-21)30(34,35)36/h3-12,16H,13-15H2,1-2H3,(H,38,44)/b39-28-
• InChIKey: CORVKHSUJRJHOU-WGSLGHPRSA-N
• XLogP: 7.32
• 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	662.62
LogP ≤ 5	7.32
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 (1Z)-1-[3-[3-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-[3-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 165388088) is (1Z)-1-[3-[3-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for (1Z)-1-[3-[3-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1cc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)ccc1NC(=O)/N=C1\SCC(=O)N1c1cccc(C)c1COCC(F)(F)F.

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

The InChIKey is CORVKHSUJRJHOU-WGSLGHPRSA-N. The full InChI is InChI=1S/C30H24F6N6O3S/c1-17-4-3-5-24(22(17)13-45-15-29(31,32)33)42-25(43)14-46-28(42)39-27(44)38-23-11-6-19(12-18(23)2)26-37-16-41(40-26)21-9-7-20(8-10-21)30(34,35)36/h3-12,16H,13-15H2,1-2H3,(H,38,44)/b39-28-.

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

(1Z)-1-[3-[3-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 662.62 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[3-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 165388088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).