butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate

C24H32F3N3O4S — CID 90781339

About butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate

butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 90781339) has the molecular formula C24H32F3N3O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
• PubChem CID: 90781339
• Molecular Formula: C24H32F3N3O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.21
• IUPAC Name: butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
• SMILES: CCC(C)OC(=O)c1c(C(C)C)s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2ONC(C)(C)C)n1C
• InChI: InChI=1S/C24H32F3N3O4S/c1-9-14(4)33-21(32)18-19(13(2)3)35-22(30(18)8)28-20(31)16-12-15(24(25,26)27)10-11-17(16)34-29-23(5,6)7/h10-14,29H,9H2,1-8H3/b28-22-
• InChIKey: CZVGEFHFKHRDPA-SLMZUGIISA-N
• XLogP: 5.61
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?

The IUPAC name of butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 90781339) is butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?

The canonical SMILES for butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate is CCC(C)OC(=O)c1c(C(C)C)s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2ONC(C)(C)C)n1C.

What is the InChIKey of butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?

The InChIKey is CZVGEFHFKHRDPA-SLMZUGIISA-N. The full InChI is InChI=1S/C24H32F3N3O4S/c1-9-14(4)33-21(32)18-19(13(2)3)35-22(30(18)8)28-20(31)16-12-15(24(25,26)27)10-11-17(16)34-29-23(5,6)7/h10-14,29H,9H2,1-8H3/b28-22-.

What are the key properties of butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?

butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 515.60 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 2-[2-(tert-butylamino)oxy-5-(trifluoromethyl)benzoyl]imino-3-methyl-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90781339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).