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

C31H28F3N5O3S — CID 146762061

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

N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide (PubChem CID 146762061) has the molecular formula C31H28F3N5O3S and a molecular weight of 607.66 g/mol. Its IUPAC name is N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide.

Molecular Properties

• Compound Name: N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide
• PubChem CID: 146762061
• Molecular Formula: C31H28F3N5O3S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.19
• IUPAC Name: N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide
• SMILES: CC(C)c1ccccc1N1C(=O)CS/C1=N\C(=O)CCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C31H28F3N5O3S/c1-20(2)25-10-3-4-11-26(25)39-28(41)18-43-30(39)36-27(40)12-6-8-21-7-5-9-22(17-21)29-35-19-38(37-29)23-13-15-24(16-14-23)42-31(32,33)34/h3-5,7,9-11,13-17,19-20H,6,8,12,18H2,1-2H3/b36-30-
• InChIKey: RPPXKLIDKJNIIJ-BBTNWVSFSA-N
• XLogP: 6.94
• TPSA: 89.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	6.94
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-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide?

The IUPAC name of N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide (CID 146762061) is N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide.

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

The canonical SMILES for N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide is CC(C)c1ccccc1N1C(=O)CS/C1=N\C(=O)CCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

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

The InChIKey is RPPXKLIDKJNIIJ-BBTNWVSFSA-N. The full InChI is InChI=1S/C31H28F3N5O3S/c1-20(2)25-10-3-4-11-26(25)39-28(41)18-43-30(39)36-27(40)12-6-8-21-7-5-9-22(17-21)29-35-19-38(37-29)23-13-15-24(16-14-23)42-31(32,33)34/h3-5,7,9-11,13-17,19-20H,6,8,12,18H2,1-2H3/b36-30-.

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

N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide has a molecular weight of 607.66 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide is sourced from PubChem (CID 146762061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).