3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one

C15H19NO4S — CID 70161300

IUPAC3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one
SMILESCCSC(C)(C(=O)n1c(=O)oc2ccccc21)C(O)CC
InChIInChI=1S/C15H19NO4S/c1-4-12(17)15(3,21-5-2)13(18)16-10-8-6-7-9-11(10)20-14(16)19/h6-9,12,17H,4-5H2,1-3H3
InChIKeyIZOAEBDXGPHXDS-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.52
Rot. Bonds5

About 3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one

3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one (PubChem CID 70161300) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one
PubChem CID70161300
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one
SMILESCCSC(C)(C(=O)n1c(=O)oc2ccccc21)C(O)CC
InChIInChI=1S/C15H19NO4S/c1-4-12(17)15(3,21-5-2)13(18)16-10-8-6-7-9-11(10)20-14(16)19/h6-9,12,17H,4-5H2,1-3H3
InChIKeyIZOAEBDXGPHXDS-UHFFFAOYSA-N
XLogP2.52
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one
CID 101344654
3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one
CID 69466374
3-[3-(4-propylphenyl)propanoyl]-1,3-benzoxazol-2-one
CID 149456763
3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one
CID 134945542
3-(5-fluoro-3-hydroxypentanoyl)-1,3-benzoxazol-2-one
CID 59907748
3-(2-ethoxybenzoyl)-1,3-benzoxazol-2-one
CID 20965388
2-ethyl-2-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 69490166
3-(2-phenoxyacetyl)-1,3-benzoxazol-2-one
CID 20965391
benzyl 2-oxo-1,3-benzoxazole-3-carboxylate
CID 56688108
3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one
CID 139930642
N-(2-ethylbutyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 115612682
N-ethyl-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 60601414

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one (CID 70161300) is 3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one is CCSC(C)(C(=O)n1c(=O)oc2ccccc21)C(O)CC.
What is the InChIKey of 3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one?
The InChIKey is IZOAEBDXGPHXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-12(17)15(3,21-5-2)13(18)16-10-8-6-7-9-11(10)20-14(16)19/h6-9,12,17H,4-5H2,1-3H3.
What are the key properties of 3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one?
3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one has a molecular weight of 309.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 70161300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).