N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide

C32H30F3N5O2S2 — CID 160954254

About N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide

N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide (PubChem CID 160954254) has the molecular formula C32H30F3N5O2S2 and a molecular weight of 637.75 g/mol. Its IUPAC name is N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide.

Molecular Properties

• Compound Name: N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide
• PubChem CID: 160954254
• Molecular Formula: C32H30F3N5O2S2
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.18
• IUPAC Name: N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide
• SMILES: Cc1cccc(C)c1N1C(=O)CS/C1=N\C(=S)CCCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C32H30F3N5O2S2/c1-21-8-6-9-22(2)29(21)40-28(41)19-44-31(40)37-27(43)13-5-3-4-10-23-11-7-12-24(18-23)30-36-20-39(38-30)25-14-16-26(17-15-25)42-32(33,34)35/h6-9,11-12,14-18,20H,3-5,10,13,19H2,1-2H3/b37-31-
• InChIKey: SWEAQNZXTHMCSJ-OXKNFPIISA-N
• XLogP: 8.02
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide?

The IUPAC name of N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide (CID 160954254) is N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide.

What is the SMILES notation for N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide?

The canonical SMILES for N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide is Cc1cccc(C)c1N1C(=O)CS/C1=N\C(=S)CCCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

What is the InChIKey of N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide?

The InChIKey is SWEAQNZXTHMCSJ-OXKNFPIISA-N. The full InChI is InChI=1S/C32H30F3N5O2S2/c1-21-8-6-9-22(2)29(21)40-28(41)19-44-31(40)37-27(43)13-5-3-4-10-23-11-7-12-24(18-23)30-36-20-39(38-30)25-14-16-26(17-15-25)42-32(33,34)35/h6-9,11-12,14-18,20H,3-5,10,13,19H2,1-2H3/b37-31-.

What are the key properties of N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide?

N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide has a molecular weight of 637.75 g/mol, XLogP of 8.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide is sourced from PubChem (CID 160954254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).