1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea

C32H29F3N6O2S — CID 123560764

About 1-[3-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-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 123560764) has the molecular formula C32H29F3N6O2S and a molecular weight of 618.69 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-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: 123560764
• Molecular Formula: C32H29F3N6O2S
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.20
• IUPAC Name: 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea
• SMILES: Cc1cccc(C)c1N1CCSC1=NC(=O)NC1=C(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CCC1
• InChI: InChI=1S/C32H29F3N6O2S/c1-20-5-3-6-21(2)28(20)40-17-18-44-31(40)38-30(42)37-27-8-4-7-26(27)22-9-11-23(12-10-22)29-36-19-41(39-29)24-13-15-25(16-14-24)43-32(33,34)35/h3,5-6,9-16,19H,4,7-8,17-18H2,1-2H3,(H,37,42)
• InChIKey: NZZVVURWAOEPSO-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	7.66
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-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea (CID 123560764) is 1-[3-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopenten-1-yl]urea is Cc1cccc(C)c1N1CCSC1=NC(=O)NC1=C(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CCC1.

What is the InChIKey of 1-[3-(2,6-dimethylphenyl)-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 NZZVVURWAOEPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O2S/c1-20-5-3-6-21(2)28(20)40-17-18-44-31(40)38-30(42)37-27-8-4-7-26(27)22-9-11-23(12-10-22)29-36-19-41(39-29)24-13-15-25(16-14-24)43-32(33,34)35/h3,5-6,9-16,19H,4,7-8,17-18H2,1-2H3,(H,37,42).

What are the key properties of 1-[3-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-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 618.69 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylphenyl)-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 123560764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).