(2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

C31H30F3N7O3S — CID 167211759

About (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

(2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 167211759) has the molecular formula C31H30F3N7O3S and a molecular weight of 637.69 g/mol. Its IUPAC name is (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 167211759
• Molecular Formula: C31H30F3N7O3S
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.21
• IUPAC Name: (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• SMILES: CC(C)c1ccccc1N1C(=O)CS/C1=N\NCc1ccc(-c2nc(NC3COC3)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H30F3N7O3S/c1-19(2)25-5-3-4-6-26(25)40-27(42)18-45-30(40)38-35-15-20-7-9-21(10-8-20)28-37-29(36-22-16-43-17-22)41(39-28)23-11-13-24(14-12-23)44-31(32,33)34/h3-14,19,22,35H,15-18H2,1-2H3,(H,36,37,39)/b38-30-
• InChIKey: NOMRREWJIVMVSL-ZREQDNEKSA-N
• XLogP: 5.91
• TPSA: 105.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 167211759) is (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is CC(C)c1ccccc1N1C(=O)CS/C1=N\NCc1ccc(-c2nc(NC3COC3)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is NOMRREWJIVMVSL-ZREQDNEKSA-N. The full InChI is InChI=1S/C31H30F3N7O3S/c1-19(2)25-5-3-4-6-26(25)40-27(42)18-45-30(40)38-35-15-20-7-9-21(10-8-20)28-37-29(36-22-16-43-17-22)41(39-28)23-11-13-24(14-12-23)44-31(32,33)34/h3-14,19,22,35H,15-18H2,1-2H3,(H,36,37,39)/b38-30-.

What are the key properties of (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

(2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 637.69 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[4-[5-(oxetan-3-ylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylhydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 167211759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).