N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide

C32H32F3N5O2S — CID 147914383

About N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide

N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide (PubChem CID 147914383) has the molecular formula C32H32F3N5O2S and a molecular weight of 607.70 g/mol. Its IUPAC name is N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide
• PubChem CID: 147914383
• Molecular Formula: C32H32F3N5O2S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.22
• IUPAC Name: N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide
• SMILES: CCc1ccccc1N1CCS/C1=N\C(=O)CCCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H32F3N5O2S/c1-3-23-8-4-5-9-28(23)39-19-20-43-31(39)37-29(41)10-6-7-22(2)24-11-13-25(14-12-24)30-36-21-40(38-30)26-15-17-27(18-16-26)42-32(33,34)35/h4-5,8-9,11-18,21-22H,3,6-7,10,19-20H2,1-2H3/b37-31-
• InChIKey: IGTUITMVSVXDDB-OXKNFPIISA-N
• XLogP: 7.81
• TPSA: 72.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide?

The IUPAC name of N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide (CID 147914383) is N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide.

What is the SMILES notation for N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide?

The canonical SMILES for N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide is CCc1ccccc1N1CCS/C1=N\C(=O)CCCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide?

The InChIKey is IGTUITMVSVXDDB-OXKNFPIISA-N. The full InChI is InChI=1S/C32H32F3N5O2S/c1-3-23-8-4-5-9-28(23)39-19-20-43-31(39)37-29(41)10-6-7-22(2)24-11-13-25(14-12-24)30-36-21-40(38-30)26-15-17-27(18-16-26)42-32(33,34)35/h4-5,8-9,11-18,21-22H,3,6-7,10,19-20H2,1-2H3/b37-31-.

What are the key properties of N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide?

N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide has a molecular weight of 607.70 g/mol, XLogP of 7.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethylphenyl)-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanamide is sourced from PubChem (CID 147914383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).