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

C33H33F3N6O2S — CID 90439442

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

(1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 90439442) 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-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 90439442
• 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-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: Cc1cccc(C)c1-n1c(C)cs/c1=N\C(=O)NCCC(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C33H33F3N6O2S/c1-21(16-17-37-31(43)39-32-42(24(4)19-45-32)29-22(2)6-5-7-23(29)3)18-25-8-10-26(11-9-25)30-38-20-41(40-30)27-12-14-28(15-13-27)44-33(34,35)36/h5-15,19-21H,16-18H2,1-4H3,(H,37,43)/b39-32-
• InChIKey: ZRYBVQZXFJDTIF-IJGATTDUSA-N
• XLogP: 7.49
• 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	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', '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-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 90439442) is (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

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

The canonical SMILES for (1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is Cc1cccc(C)c1-n1c(C)cs/c1=N\C(=O)NCCC(C)Cc1ccc(-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-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

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

(1Z)-1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 634.73 g/mol, XLogP of 7.49, 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-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 90439442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).