[(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C14H15NO6S — CID 52535827

IUPAC[(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2ccccc21)O[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15NO6S/c16-13(20-10-6-8-22(18,19)9-10)5-7-15-11-3-1-2-4-12(11)21-14(15)17/h1-4,10H,5-9H2/t10-/m0/s1
InChIKeyHCQVXMHRMOHREA-JTQLQIEISA-N
MW325.34 g/mol
LogP0.71
Rot. Bonds4

About [(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 52535827) has the molecular formula C14H15NO6S and a molecular weight of 325.34 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID52535827
Molecular FormulaC14H15NO6S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2ccccc21)O[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15NO6S/c16-13(20-10-6-8-22(18,19)9-10)5-7-15-11-3-1-2-4-12(11)21-14(15)17/h1-4,10H,5-9H2/t10-/m0/s1
InChIKeyHCQVXMHRMOHREA-JTQLQIEISA-N
XLogP0.71
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383523
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)-N-propylpropanamide
CID 92546617
N-(dicyclopropylmethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24620743
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 7118821
[(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 94870958
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 31490077
(2-formylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823370
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728306
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726328
(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725724
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 94870800

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 52535827) is [(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is O=C(CCn1c(=O)oc2ccccc21)O[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is HCQVXMHRMOHREA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO6S/c16-13(20-10-6-8-22(18,19)9-10)5-7-15-11-3-1-2-4-12(11)21-14(15)17/h1-4,10H,5-9H2/t10-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 325.34 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 52535827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).