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

C17H12N2O4S — CID 9458118

IUPAC1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCc1nc2ccccc2o1
InChIInChI=1S/C17H12N2O4S/c20-16(10-24-17-19-12-6-2-4-8-14(12)23-17)21-9-15-18-11-5-1-3-7-13(11)22-15/h1-8H,9-10H2
InChIKeyHSDBREFBGIZDNN-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.80
Rot. Bonds5

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

1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 9458118) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID9458118
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCc1nc2ccccc2o1
InChIInChI=1S/C17H12N2O4S/c20-16(10-24-17-19-12-6-2-4-8-14(12)23-17)21-9-15-18-11-5-1-3-7-13(11)22-15/h1-8H,9-10H2
InChIKeyHSDBREFBGIZDNN-UHFFFAOYSA-N
XLogP3.80
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
CID 7836277
(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 1238722
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
(5-fluoroquinolin-8-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55649258
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138
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-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836051

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 9458118) is 1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is O=C(CSc1nc2ccccc2o1)OCc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is HSDBREFBGIZDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c20-16(10-24-17-19-12-6-2-4-8-14(12)23-17)21-9-15-18-11-5-1-3-7-13(11)22-15/h1-8H,9-10H2.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 340.36 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 9458118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).