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

C30H27F3N6O2S — CID 154046426

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

1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 154046426) has the molecular formula C30H27F3N6O2S and a molecular weight of 592.65 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 154046426
• Molecular Formula: C30H27F3N6O2S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.19
• IUPAC Name: 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: Cc1cccc(C)c1-n1c(C)csc1=NC(=O)NC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H27F3N6O2S/c1-18-6-5-7-19(2)26(18)39-20(3)16-42-29(39)36-28(40)35-21(4)22-8-10-23(11-9-22)27-34-17-38(37-27)24-12-14-25(15-13-24)41-30(31,32)33/h5-17,21H,1-4H3,(H,35,40)
• InChIKey: PQDMFIXGZJZKQK-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	6.98
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 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The IUPAC name of 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 154046426) is 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

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

The canonical SMILES for 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is Cc1cccc(C)c1-n1c(C)csc1=NC(=O)NC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is PQDMFIXGZJZKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2S/c1-18-6-5-7-19(2)26(18)39-20(3)16-42-29(39)36-28(40)35-21(4)22-8-10-23(11-9-22)27-34-17-38(37-27)24-12-14-25(15-13-24)41-30(31,32)33/h5-17,21H,1-4H3,(H,35,40).

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

1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 592.65 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 154046426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).