(1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea

C33H33F3N6O2S — CID 90439437

About (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea

(1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea (PubChem CID 90439437) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 g/mol. Its IUPAC name is (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea
• PubChem CID: 90439437
• Molecular Formula: C33H33F3N6O2S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.23
• IUPAC Name: (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea
• SMILES: Cc1cccc(C)c1-n1c(C)cs/c1=N\C(=O)NCCCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C33H33F3N6O2S/c1-21(9-6-18-37-31(43)39-32-42(24(4)19-45-32)29-22(2)7-5-8-23(29)3)25-10-12-26(13-11-25)30-38-20-41(40-30)27-14-16-28(17-15-27)44-33(34,35)36/h5,7-8,10-17,19-21H,6,9,18H2,1-4H3,(H,37,43)/b39-32-
• InChIKey: DIKINXVACRNUDV-IJGATTDUSA-N
• XLogP: 7.80
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea?

The IUPAC name of (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea (CID 90439437) is (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea.

What is the SMILES notation for (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea?

The canonical SMILES for (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea is Cc1cccc(C)c1-n1c(C)cs/c1=N\C(=O)NCCCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea?

The InChIKey is DIKINXVACRNUDV-IJGATTDUSA-N. The full InChI is InChI=1S/C33H33F3N6O2S/c1-21(9-6-18-37-31(43)39-32-42(24(4)19-45-32)29-22(2)7-5-8-23(29)3)25-10-12-26(13-11-25)30-38-20-41(40-30)27-14-16-28(17-15-27)44-33(34,35)36/h5,7-8,10-17,19-21H,6,9,18H2,1-4H3,(H,37,43)/b39-32-.

What are the key properties of (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea?

(1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea has a molecular weight of 634.73 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentyl]urea is sourced from PubChem (CID 90439437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).