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

C31H28F3N5O3S — CID 153124702

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

N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide (PubChem CID 153124702) has the molecular formula C31H28F3N5O3S and a molecular weight of 607.66 g/mol. Its IUPAC name is N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide.

Molecular Properties

• Compound Name: N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide
• PubChem CID: 153124702
• Molecular Formula: C31H28F3N5O3S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.19
• IUPAC Name: N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide
• SMILES: Cc1cccc(C)c1N1C(=O)CS/C1=N\C(=O)CCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H28F3N5O3S/c1-19(7-16-26(40)36-30-39(27(41)17-43-30)28-20(2)5-4-6-21(28)3)22-8-10-23(11-9-22)29-35-18-38(37-29)24-12-14-25(15-13-24)42-31(32,33)34/h4-6,8-15,18-19H,7,16-17H2,1-3H3/b36-30-
• InChIKey: VVOJYYSQWPXOJN-BBTNWVSFSA-N
• XLogP: 7.00
• TPSA: 89.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide (CID 153124702) is N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide.

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

The canonical SMILES for N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide is Cc1cccc(C)c1N1C(=O)CS/C1=N\C(=O)CCC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is VVOJYYSQWPXOJN-BBTNWVSFSA-N. The full InChI is InChI=1S/C31H28F3N5O3S/c1-19(7-16-26(40)36-30-39(27(41)17-43-30)28-20(2)5-4-6-21(28)3)22-8-10-23(11-9-22)29-35-18-38(37-29)24-12-14-25(15-13-24)42-31(32,33)34/h4-6,8-15,18-19H,7,16-17H2,1-3H3/b36-30-.

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

N-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide has a molecular weight of 607.66 g/mol, XLogP of 7.00, 8 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]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide is sourced from PubChem (CID 153124702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).