N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide

C27H36F3N3O4S — CID 87350392

About N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide (PubChem CID 87350392) has the molecular formula C27H36F3N3O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide
• PubChem CID: 87350392
• Molecular Formula: C27H36F3N3O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide
• SMILES: C/C(COc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1)=N/OC(C)(C)C
• InChI: InChI=1S/C27H36F3N3O4S/c1-17(32-37-26(5,6)7)16-36-21-11-10-18(27(28,29)30)13-20(21)23(34)31-24-33(14-19-9-8-12-35-19)15-22(38-24)25(2,3)4/h10-11,13,15,19H,8-9,12,14,16H2,1-7H3/b31-24+,32-17-/t19-/m1/s1
• InChIKey: SOHUCSVITFRIEU-FZAPXIAGSA-N
• XLogP: 6.36
• TPSA: 74.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide (CID 87350392) is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide is C/C(COc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1)=N/OC(C)(C)C.

What is the InChIKey of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide?

The InChIKey is SOHUCSVITFRIEU-FZAPXIAGSA-N. The full InChI is InChI=1S/C27H36F3N3O4S/c1-17(32-37-26(5,6)7)16-36-21-11-10-18(27(28,29)30)13-20(21)23(34)31-24-33(14-19-9-8-12-35-19)15-22(38-24)25(2,3)4/h10-11,13,15,19H,8-9,12,14,16H2,1-7H3/b31-24+,32-17-/t19-/m1/s1.

What are the key properties of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide?

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 555.66 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 87350392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).