N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide

C32H30F3N5O2S — CID 149344512

About N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide

N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide (PubChem CID 149344512) has the molecular formula C32H30F3N5O2S and a molecular weight of 605.69 g/mol. Its IUPAC name is N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide
• PubChem CID: 149344512
• Molecular Formula: C32H30F3N5O2S
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.21
• IUPAC Name: N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide
• SMILES: Cc1cc(C)c(-n2c(C)cs/c2=N\C(=O)CC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C32H30F3N5O2S/c1-19-14-21(3)29(22(4)15-19)40-23(5)17-43-31(40)37-28(41)16-20(2)24-6-8-25(9-7-24)30-36-18-39(38-30)26-10-12-27(13-11-26)42-32(33,34)35/h6-15,17-18,20H,16H2,1-5H3/b37-31-
• InChIKey: YEUQOCJQMYCFRD-OXKNFPIISA-N
• XLogP: 7.54
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
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 N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide?

The IUPAC name of N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide (CID 149344512) is N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide.

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

The canonical SMILES for N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide is Cc1cc(C)c(-n2c(C)cs/c2=N\C(=O)CC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

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

The InChIKey is YEUQOCJQMYCFRD-OXKNFPIISA-N. The full InChI is InChI=1S/C32H30F3N5O2S/c1-19-14-21(3)29(22(4)15-19)40-23(5)17-43-31(40)37-28(41)16-20(2)24-6-8-25(9-7-24)30-36-18-39(38-30)26-10-12-27(13-11-26)42-32(33,34)35/h6-15,17-18,20H,16H2,1-5H3/b37-31-.

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

N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide has a molecular weight of 605.69 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide is sourced from PubChem (CID 149344512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).