N-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide

C32H28F3N5O2S — CID 161066372

About N-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide

N-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide (PubChem CID 161066372) has the molecular formula C32H28F3N5O2S and a molecular weight of 603.67 g/mol. Its IUPAC name is N-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide
• PubChem CID: 161066372
• Molecular Formula: C32H28F3N5O2S
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.19
• IUPAC Name: N-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide
• SMILES: CCc1ccccc1-n1c(C)cs/c1=N\C(=O)CC1CC1c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H28F3N5O2S/c1-3-21-6-4-5-7-28(21)40-20(2)18-43-31(40)37-29(41)17-24-16-27(24)22-8-10-23(11-9-22)30-36-19-39(38-30)25-12-14-26(15-13-25)42-32(33,34)35/h4-15,18-19,24,27H,3,16-17H2,1-2H3/b37-31-
• InChIKey: UEBOZPNKEPPCHT-OXKNFPIISA-N
• XLogP: 7.18
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	7.18
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-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide?

The IUPAC name of N-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide (CID 161066372) is N-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide.

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

The canonical SMILES for N-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide is CCc1ccccc1-n1c(C)cs/c1=N\C(=O)CC1CC1c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is UEBOZPNKEPPCHT-OXKNFPIISA-N. The full InChI is InChI=1S/C32H28F3N5O2S/c1-3-21-6-4-5-7-28(21)40-20(2)18-43-31(40)37-29(41)17-24-16-27(24)22-8-10-23(11-9-22)30-36-19-39(38-30)25-12-14-26(15-13-25)42-32(33,34)35/h4-15,18-19,24,27H,3,16-17H2,1-2H3/b37-31-.

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

N-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide has a molecular weight of 603.67 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethylphenyl)-4-methyl-1,3-thiazol-2-ylidene]-2-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]acetamide is sourced from PubChem (CID 161066372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).