5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one

C11H8N2O4S — CID 117414699

IUPAC5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc(-c2cc(N)on2)cc2sc(=O)oc12
InChIInChI=1S/C11H8N2O4S/c1-15-7-2-5(6-4-9(12)17-13-6)3-8-10(7)16-11(14)18-8/h2-4H,12H2,1H3
InChIKeyOJDYJUDZNWQBNN-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.10
Rot. Bonds2

About 5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one

5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one (PubChem CID 117414699) has the molecular formula C11H8N2O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one
PubChem CID117414699
Molecular FormulaC11H8N2O4S
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc(-c2cc(N)on2)cc2sc(=O)oc12
InChIInChI=1S/C11H8N2O4S/c1-15-7-2-5(6-4-9(12)17-13-6)3-8-10(7)16-11(14)18-8/h2-4H,12H2,1H3
InChIKeyOJDYJUDZNWQBNN-UHFFFAOYSA-N
XLogP2.10
TPSA91.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_B(3)', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2-oxazol-5-amine
CID 117317570
5-(5-amino-1,2-oxazol-3-yl)-2-hydroxy-3-methoxybenzoic acid
CID 136998086
3-(4-chloro-3-fluoro-5-methoxyphenyl)-1,2-oxazol-5-amine
CID 117358441
3-(3-methoxy-4-propan-2-ylphenyl)-1,2-oxazol-5-amine
CID 117336518
3-(4-bromo-2,5-dimethoxyphenyl)-1,2-oxazol-5-amine
CID 3407261
3-[4-methoxy-3-(thietan-3-yloxy)phenyl]-1,2-oxazol-5-amine
CID 117446070
6-(5-amino-1-methylpyrazol-3-yl)-5-methoxy-1,3-benzoxathiol-2-one
CID 117444116
3-(4-methoxy-3-phenylphenyl)-1,2-oxazol-5-amine
CID 117419696
3-(2-bromo-4,6-dimethoxyphenyl)-1,2-oxazol-5-amine
CID 117481559
3-(3-bromo-4-methoxy-5-methylphenyl)-1,2-oxazol-5-amine
CID 117454864
(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate
CID 71331178
3-(2-bromo-3-methoxy-5-methylphenyl)-1,2-oxazol-5-amine
CID 117454853

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one?
The IUPAC name of 5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one (CID 117414699) is 5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one is COc1cc(-c2cc(N)on2)cc2sc(=O)oc12.
What is the InChIKey of 5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one?
The InChIKey is OJDYJUDZNWQBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S/c1-15-7-2-5(6-4-9(12)17-13-6)3-8-10(7)16-11(14)18-8/h2-4H,12H2,1H3.
What are the key properties of 5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one?
5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one has a molecular weight of 264.26 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117414699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).