1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea

C33H31F3N6O2S — CID 123935165

About 1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea

1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea (PubChem CID 123935165) has the molecular formula C33H31F3N6O2S and a molecular weight of 632.71 g/mol. Its IUPAC name is 1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea
• PubChem CID: 123935165
• Molecular Formula: C33H31F3N6O2S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.22
• IUPAC Name: 1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea
• SMILES: CC(C)c1ccccc1N1CCSC1=NC(=O)NC1=C(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CCC1
• InChI: InChI=1S/C33H31F3N6O2S/c1-21(2)26-6-3-4-9-29(26)41-18-19-45-32(41)39-31(43)38-28-8-5-7-27(28)22-10-12-23(13-11-22)30-37-20-42(40-30)24-14-16-25(17-15-24)44-33(34,35)36/h3-4,6,9-17,20-21H,5,7-8,18-19H2,1-2H3,(H,38,43)
• InChIKey: ITSDVCHSPGVYFK-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	8.17
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 1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea?

The IUPAC name of 1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea (CID 123935165) is 1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea.

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

The canonical SMILES for 1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea is CC(C)c1ccccc1N1CCSC1=NC(=O)NC1=C(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CCC1.

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

The InChIKey is ITSDVCHSPGVYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O2S/c1-21(2)26-6-3-4-9-29(26)41-18-19-45-32(41)39-31(43)38-28-8-5-7-27(28)22-10-12-23(13-11-22)30-37-20-42(40-30)24-14-16-25(17-15-24)44-33(34,35)36/h3-4,6,9-17,20-21H,5,7-8,18-19H2,1-2H3,(H,38,43).

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

1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea has a molecular weight of 632.71 g/mol, XLogP of 8.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea is sourced from PubChem (CID 123935165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).