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

C32H32F3N7O3S — CID 172819257

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

1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172819257) has the molecular formula C32H32F3N7O3S and a molecular weight of 651.72 g/mol. Its IUPAC name is 1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172819257
• Molecular Formula: C32H32F3N7O3S
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.22
• IUPAC Name: 1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea
• SMILES: CCCNc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C)c1
• InChI: InChI=1S/C32H32F3N7O3S/c1-5-14-36-22-7-12-25(19(2)3)27(16-22)42-28(43)17-46-31(42)39-30(44)38-26-13-6-21(15-20(26)4)29-37-18-41(40-29)23-8-10-24(11-9-23)45-32(33,34)35/h6-13,15-16,18-19,36H,5,14,17H2,1-4H3,(H,38,44)
• InChIKey: TZQTWIYQBYIREC-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
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-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea (CID 172819257) is 1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea is CCCNc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C)c1.

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

The InChIKey is TZQTWIYQBYIREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O3S/c1-5-14-36-22-7-12-25(19(2)3)27(16-22)42-28(43)17-46-31(42)39-30(44)38-26-13-6-21(15-20(26)4)29-37-18-41(40-29)23-8-10-24(11-9-23)45-32(33,34)35/h6-13,15-16,18-19,36H,5,14,17H2,1-4H3,(H,38,44).

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

1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 651.72 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172819257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).