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

C28H17F6N7O3S — CID 172810156

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

1-[2-cyano-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172810156) has the molecular formula C28H17F6N7O3S and a molecular weight of 645.55 g/mol. Its IUPAC name is 1-[2-cyano-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-cyano-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172810156
• Molecular Formula: C28H17F6N7O3S
• Molecular Weight: 645.55 g/mol
• Exact Mass: 645.10
• IUPAC Name: 1-[2-cyano-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(C(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C#N)c1
• InChI: InChI=1S/C28H17F6N7O3S/c1-15-2-8-20(27(29,30)31)22(10-15)41-23(42)13-45-26(41)38-25(43)37-21-9-3-16(11-17(21)12-35)24-36-14-40(39-24)18-4-6-19(7-5-18)44-28(32,33)34/h2-11,14H,13H2,1H3,(H,37,43)
• InChIKey: SBHBIGLPMYOSJD-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 125.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.55
LogP ≤ 5	6.70
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-[2-cyano-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-cyano-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 172810156) is 1-[2-cyano-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[2-cyano-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(C(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C#N)c1.

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

The InChIKey is SBHBIGLPMYOSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F6N7O3S/c1-15-2-8-20(27(29,30)31)22(10-15)41-23(42)13-45-26(41)38-25(43)37-21-9-3-16(11-17(21)12-35)24-36-14-40(39-24)18-4-6-19(7-5-18)44-28(32,33)34/h2-11,14H,13H2,1H3,(H,37,43).

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

1-[2-cyano-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 645.55 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172810156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).