1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea

C33H35F3N6O3S — CID 129289817

About 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea

1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea (PubChem CID 129289817) has the molecular formula C33H35F3N6O3S and a molecular weight of 652.74 g/mol. Its IUPAC name is 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea
• PubChem CID: 129289817
• Molecular Formula: C33H35F3N6O3S
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.24
• IUPAC Name: 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea
• SMILES: Cc1cc(C)c(N2C(=O)CSC2NC(=O)NC(C)CCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C33H35F3N6O3S/c1-20-16-21(2)29(22(3)17-20)42-28(43)18-46-32(42)39-31(44)38-23(4)6-5-7-24-8-10-25(11-9-24)30-37-19-41(40-30)26-12-14-27(15-13-26)45-33(34,35)36/h8-17,19,23,32H,5-7,18H2,1-4H3,(H2,38,39,44)
• InChIKey: PNQRVXPAUQWCSA-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The IUPAC name of 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea (CID 129289817) is 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea.

What is the SMILES notation for 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The canonical SMILES for 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea is Cc1cc(C)c(N2C(=O)CSC2NC(=O)NC(C)CCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

The InChIKey is PNQRVXPAUQWCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O3S/c1-20-16-21(2)29(22(3)17-20)42-28(43)18-46-32(42)39-31(44)38-23(4)6-5-7-24-8-10-25(11-9-24)30-37-19-41(40-30)26-12-14-27(15-13-26)45-33(34,35)36/h8-17,19,23,32H,5-7,18H2,1-4H3,(H2,38,39,44).

What are the key properties of 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea?

1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea has a molecular weight of 652.74 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-yl]-3-[5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentan-2-yl]urea is sourced from PubChem (CID 129289817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).