(Z)-3-methyl-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]hex-5-enethioamide

C35H34F3N5O2S2 — CID 158739332

About (Z)-3-methyl-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]hex-5-enethioamide

(Z)-3-methyl-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]hex-5-enethioamide (PubChem CID 158739332) has the molecular formula C35H34F3N5O2S2 and a molecular weight of 677.82 g/mol. Its IUPAC name is (Z)-3-methyl-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]hex-5-enethioamide.

Molecular Properties

• Compound Name: (Z)-3-methyl-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]hex-5-enethioamide
• PubChem CID: 158739332
• Molecular Formula: C35H34F3N5O2S2
• Molecular Weight: 677.82 g/mol
• Exact Mass: 677.21
• IUPAC Name: (Z)-3-methyl-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]hex-5-enethioamide
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)CC(C)C/C=C\c2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1
• InChI: InChI=1S/C35H34F3N5O2S2/c1-22(2)29-16-11-24(4)17-30(29)43-32(44)20-47-34(43)40-31(46)18-23(3)7-5-8-25-9-6-10-26(19-25)33-39-21-42(41-33)27-12-14-28(15-13-27)45-35(36,37)38/h5-6,8-17,19,21-23H,7,18,20H2,1-4H3/b8-5-,40-34-
• InChIKey: IMBWVWFFERXYOS-UAECAEFPSA-N
• XLogP: 9.16
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.82
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-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]hex-5-enethioamide?

The IUPAC name of (Z)-3-methyl-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]hex-5-enethioamide (CID 158739332) is (Z)-3-methyl-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]hex-5-enethioamide.

What is the SMILES notation for (Z)-3-methyl-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]hex-5-enethioamide?

The canonical SMILES for (Z)-3-methyl-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]hex-5-enethioamide is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)CC(C)C/C=C\c2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1.

What is the InChIKey of (Z)-3-methyl-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]hex-5-enethioamide?

The InChIKey is IMBWVWFFERXYOS-UAECAEFPSA-N. The full InChI is InChI=1S/C35H34F3N5O2S2/c1-22(2)29-16-11-24(4)17-30(29)43-32(44)20-47-34(43)40-31(46)18-23(3)7-5-8-25-9-6-10-26(19-25)33-39-21-42(41-33)27-12-14-28(15-13-27)45-35(36,37)38/h5-6,8-17,19,21-23H,7,18,20H2,1-4H3/b8-5-,40-34-.

What are the key properties of (Z)-3-methyl-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]hex-5-enethioamide?

(Z)-3-methyl-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]hex-5-enethioamide has a molecular weight of 677.82 g/mol, XLogP of 9.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-methyl-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]hex-5-enethioamide is sourced from PubChem (CID 158739332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).