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

C30H25F5N6O3S — CID 155581315

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

(3Z)-1-[4-[1-[4-(difluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 155581315) has the molecular formula C30H25F5N6O3S and a molecular weight of 644.63 g/mol. Its IUPAC name is (3Z)-1-[4-[1-[4-(difluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[4-[1-[4-(difluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 155581315
• Molecular Formula: C30H25F5N6O3S
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.16
• IUPAC Name: (3Z)-1-[4-[1-[4-(difluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylphenyl]-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)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(C(F)F)cc4)n3)cc2C)c1
• InChI: InChI=1S/C30H25F5N6O3S/c1-17-3-4-21(13-44-15-30(33,34)35)24(11-17)41-25(42)14-45-29(41)38-28(43)37-23-10-7-20(12-18(23)2)27-36-16-40(39-27)22-8-5-19(6-9-22)26(31)32/h3-12,16,26H,13-15H2,1-2H3,(H,37,43)/b38-29-
• InChIKey: SJIHCZXFZJVSIP-ZDNCSJAVSA-N
• XLogP: 7.24
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	7.24
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 (3Z)-1-[4-[1-[4-(difluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[4-[1-[4-(difluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 155581315) is (3Z)-1-[4-[1-[4-(difluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[4-[1-[4-(difluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylphenyl]-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)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(C(F)F)cc4)n3)cc2C)c1.

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

The InChIKey is SJIHCZXFZJVSIP-ZDNCSJAVSA-N. The full InChI is InChI=1S/C30H25F5N6O3S/c1-17-3-4-21(13-44-15-30(33,34)35)24(11-17)41-25(42)14-45-29(41)38-28(43)37-23-10-7-20(12-18(23)2)27-36-16-40(39-27)22-8-5-19(6-9-22)26(31)32/h3-12,16,26H,13-15H2,1-2H3,(H,37,43)/b38-29-.

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

(3Z)-1-[4-[1-[4-(difluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 644.63 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[4-[1-[4-(difluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 155581315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).