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

C31H28F3N5O2S2 — CID 160567000

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

N-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide (PubChem CID 160567000) has the molecular formula C31H28F3N5O2S2 and a molecular weight of 623.73 g/mol. Its IUPAC name is N-[3-(2-methylphenyl)-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-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide
• PubChem CID: 160567000
• Molecular Formula: C31H28F3N5O2S2
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.16
• IUPAC Name: N-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide
• SMILES: Cc1ccccc1N1C(=O)CS/C1=N\C(=S)CCCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C31H28F3N5O2S2/c1-21-8-5-6-12-26(21)39-28(40)19-43-30(39)36-27(42)13-4-2-3-9-22-10-7-11-23(18-22)29-35-20-38(37-29)24-14-16-25(17-15-24)41-31(32,33)34/h5-8,10-12,14-18,20H,2-4,9,13,19H2,1H3/b36-30-
• InChIKey: RAAZEPWJPGNOEV-BBTNWVSFSA-N
• XLogP: 7.71
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	7.71
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-methylphenyl)-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-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide (CID 160567000) is N-[3-(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide is Cc1ccccc1N1C(=O)CS/C1=N\C(=S)CCCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

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

The InChIKey is RAAZEPWJPGNOEV-BBTNWVSFSA-N. The full InChI is InChI=1S/C31H28F3N5O2S2/c1-21-8-5-6-12-26(21)39-28(40)19-43-30(39)36-27(42)13-4-2-3-9-22-10-7-11-23(18-22)29-35-20-38(37-29)24-14-16-25(17-15-24)41-31(32,33)34/h5-8,10-12,14-18,20H,2-4,9,13,19H2,1H3/b36-30-.

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

N-[3-(2-methylphenyl)-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 623.73 g/mol, XLogP of 7.71, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methylphenyl)-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 160567000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).