N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide

C34H34F3N5O2S2 — CID 147874278

About N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide

N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide (PubChem CID 147874278) has the molecular formula C34H34F3N5O2S2 and a molecular weight of 665.81 g/mol. Its IUPAC name is N-[3-(5-methyl-2-propan-2-ylphenyl)-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-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide
• PubChem CID: 147874278
• Molecular Formula: C34H34F3N5O2S2
• Molecular Weight: 665.81 g/mol
• Exact Mass: 665.21
• IUPAC Name: N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)CCCCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1
• InChI: InChI=1S/C34H34F3N5O2S2/c1-22(2)28-17-12-23(3)18-29(28)42-31(43)20-46-33(42)39-30(45)11-6-4-5-8-24-9-7-10-25(19-24)32-38-21-41(40-32)26-13-15-27(16-14-26)44-34(35,36)37/h7,9-10,12-19,21-22H,4-6,8,11,20H2,1-3H3/b39-33-
• InChIKey: HZFCOHNMUYKIQW-SCURRHDHSA-N
• XLogP: 8.83
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.81
LogP ≤ 5	8.83
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-(5-methyl-2-propan-2-ylphenyl)-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-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide (CID 147874278) is N-[3-(5-methyl-2-propan-2-ylphenyl)-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-(5-methyl-2-propan-2-ylphenyl)-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-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)CCCCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1.

What is the InChIKey of N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide?

The InChIKey is HZFCOHNMUYKIQW-SCURRHDHSA-N. The full InChI is InChI=1S/C34H34F3N5O2S2/c1-22(2)28-17-12-23(3)18-29(28)42-31(43)20-46-33(42)39-30(45)11-6-4-5-8-24-9-7-10-25(19-24)32-38-21-41(40-32)26-13-15-27(16-14-26)44-34(35,36)37/h7,9-10,12-19,21-22H,4-6,8,11,20H2,1-3H3/b39-33-.

What are the key properties of N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-6-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexanethioamide?

N-[3-(5-methyl-2-propan-2-ylphenyl)-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 665.81 g/mol, XLogP of 8.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-methyl-2-propan-2-ylphenyl)-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 147874278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).