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

C30H26F4N6O3S — CID 172697497

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

1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2-methylpropyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172697497) has the molecular formula C30H26F4N6O3S and a molecular weight of 626.64 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2-methylpropyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2-methylpropyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172697497
• Molecular Formula: C30H26F4N6O3S
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.17
• IUPAC Name: 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2-methylpropyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(CC(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c1
• InChI: InChI=1S/C30H26F4N6O3S/c1-17(2)12-19-5-4-18(3)13-25(19)40-26(41)15-44-29(40)37-28(42)36-24-11-6-20(14-23(24)31)27-35-16-39(38-27)21-7-9-22(10-8-21)43-30(32,33)34/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,36,42)
• InChIKey: CMYOMKDQMIDWSR-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
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-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2-methylpropyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2-methylpropyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 172697497) is 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2-methylpropyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2-methylpropyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(CC(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c1.

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

The InChIKey is CMYOMKDQMIDWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N6O3S/c1-17(2)12-19-5-4-18(3)13-25(19)40-26(41)15-44-29(40)37-28(42)36-24-11-6-20(14-23(24)31)27-35-16-39(38-27)21-7-9-22(10-8-21)43-30(32,33)34/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,36,42).

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

1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2-methylpropyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 626.64 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-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(2-methylpropyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172697497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).