N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide

C32H30F3N5OS2 — CID 159787339

About N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide

N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide (PubChem CID 159787339) has the molecular formula C32H30F3N5OS2 and a molecular weight of 621.75 g/mol. Its IUPAC name is N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide
• PubChem CID: 159787339
• Molecular Formula: C32H30F3N5OS2
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.18
• IUPAC Name: N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide
• SMILES: Cc1ccc(-n2c(C)cs/c2=N\C(=S)CCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1
• InChI: InChI=1S/C32H30F3N5OS2/c1-20(2)27-17-21(3)5-15-28(27)40-22(4)18-43-31(40)37-29(42)16-8-23-6-9-24(10-7-23)30-36-19-39(38-30)25-11-13-26(14-12-25)41-32(33,34)35/h5-7,9-15,17-20H,8,16H2,1-4H3/b37-31-
• InChIKey: NICRIRWANBMDBV-OXKNFPIISA-N
• XLogP: 8.29
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide?

The IUPAC name of N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide (CID 159787339) is N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide.

What is the SMILES notation for N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide?

The canonical SMILES for N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide is Cc1ccc(-n2c(C)cs/c2=N\C(=S)CCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1.

What is the InChIKey of N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide?

The InChIKey is NICRIRWANBMDBV-OXKNFPIISA-N. The full InChI is InChI=1S/C32H30F3N5OS2/c1-20(2)27-17-21(3)5-15-28(27)40-22(4)18-43-31(40)37-29(42)16-8-23-6-9-24(10-7-23)30-36-19-39(38-30)25-11-13-26(14-12-25)41-32(33,34)35/h5-7,9-15,17-20H,8,16H2,1-4H3/b37-31-.

What are the key properties of N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide?

N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide has a molecular weight of 621.75 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-(4-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanethioamide is sourced from PubChem (CID 159787339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).