1-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea

C29H22F6N6O4S — CID 172775881

About 1-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea

1-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea (PubChem CID 172775881) has the molecular formula C29H22F6N6O4S and a molecular weight of 664.59 g/mol. Its IUPAC name is 1-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
• PubChem CID: 172775881
• Molecular Formula: C29H22F6N6O4S
• Molecular Weight: 664.59 g/mol
• Exact Mass: 664.13
• IUPAC Name: 1-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
• SMILES: COC(c1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(F)(F)F
• InChI: InChI=1S/C29H22F6N6O4S/c1-16-3-12-21(24(44-2)28(30,31)32)22(13-16)41-23(42)14-46-27(41)38-26(43)37-18-6-8-19(9-7-18)40-15-36-25(39-40)17-4-10-20(11-5-17)45-29(33,34)35/h3-13,15,24H,14H2,1-2H3,(H,37,43)
• InChIKey: NOUVUPMDEAVFLK-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.59
LogP ≤ 5	7.06
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-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea?

The IUPAC name of 1-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea (CID 172775881) is 1-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea.

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

The canonical SMILES for 1-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea is COC(c1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(F)(F)F.

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

The InChIKey is NOUVUPMDEAVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N6O4S/c1-16-3-12-21(24(44-2)28(30,31)32)22(13-16)41-23(42)14-46-27(41)38-26(43)37-18-6-8-19(9-7-18)40-15-36-25(39-40)17-4-10-20(11-5-17)45-29(33,34)35/h3-13,15,24H,14H2,1-2H3,(H,37,43).

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

1-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea has a molecular weight of 664.59 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea is sourced from PubChem (CID 172775881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).