benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C16H13NO3S — CID 690612

IUPACbenzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCc1ccccc1
InChIInChI=1S/C16H13NO3S/c18-15(19-10-12-6-2-1-3-7-12)11-21-16-17-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2
InChIKeyUKUMXIWZUHRRLF-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.66
Rot. Bonds5

About benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 690612) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Namebenzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID690612
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Namebenzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCc1ccccc1
InChIInChI=1S/C16H13NO3S/c18-15(19-10-12-6-2-1-3-7-12)11-21-16-17-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2
InChIKeyUKUMXIWZUHRRLF-UHFFFAOYSA-N
XLogP3.66
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
CID 7836277
3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55821968
[2-(4-ethylphenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836042
2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835978
methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7836099
2-(2-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835977
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836049
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836104
2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-propan-2-ylacetamide
CID 52888357
(5-fluoroquinolin-8-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55649258
(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 1238722

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 690612) is benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is O=C(CSc1nc2ccccc2o1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is UKUMXIWZUHRRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-15(19-10-12-6-2-1-3-7-12)11-21-16-17-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2.
What are the key properties of benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 299.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 690612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).