(3Z)-1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea

C33H33F3N6O2S — CID 90438996

About (3Z)-1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (PubChem CID 90438996) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 g/mol. Its IUPAC name is (3Z)-1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 90438996
• Molecular Formula: C33H33F3N6O2S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.23
• IUPAC Name: (3Z)-1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1cc(C)c(N2CCS/C2=N\C(=O)NC2CCCC2c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C33H33F3N6O2S/c1-20-17-21(2)29(22(3)18-20)41-15-16-45-32(41)39-31(43)38-28-6-4-5-27(28)23-7-9-24(10-8-23)30-37-19-42(40-30)25-11-13-26(14-12-25)44-33(34,35)36/h7-14,17-19,27-28H,4-6,15-16H2,1-3H3,(H,38,43)/b39-32-
• InChIKey: GSIYUQWCOJGVAO-IJGATTDUSA-N
• XLogP: 7.71
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3Z)-1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (CID 90438996) is (3Z)-1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is Cc1cc(C)c(N2CCS/C2=N\C(=O)NC2CCCC2c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

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

The InChIKey is GSIYUQWCOJGVAO-IJGATTDUSA-N. The full InChI is InChI=1S/C33H33F3N6O2S/c1-20-17-21(2)29(22(3)18-20)41-15-16-45-32(41)39-31(43)38-28-6-4-5-27(28)23-7-9-24(10-8-23)30-37-19-42(40-30)25-11-13-26(14-12-25)44-33(34,35)36/h7-14,17-19,27-28H,4-6,15-16H2,1-3H3,(H,38,43)/b39-32-.

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

(3Z)-1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 634.73 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 90438996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).