(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C19H17NO5S — CID 7836049

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C19H17NO5S/c1-12(21)13-7-8-16(23-2)14(9-13)10-24-18(22)11-26-19-20-15-5-3-4-6-17(15)25-19/h3-9H,10-11H2,1-2H3
InChIKeyFCSLSCQBBCXOLC-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.87
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7836049) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7836049
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C19H17NO5S/c1-12(21)13-7-8-16(23-2)14(9-13)10-24-18(22)11-26-19-20-15-5-3-4-6-17(15)25-19/h3-9H,10-11H2,1-2H3
InChIKeyFCSLSCQBBCXOLC-UHFFFAOYSA-N
XLogP3.87
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 2-naphthalen-2-ylsulfanylacetate
CID 7795703
methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
CID 7836277
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836307
methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7836099
[2-(4-ethylphenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836042
(5-fluoroquinolin-8-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55649258
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836051
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 26876968
2-(2-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835977
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836140

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7836049) is (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is COc1ccc(C(C)=O)cc1COC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is FCSLSCQBBCXOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-12(21)13-7-8-16(23-2)14(9-13)10-24-18(22)11-26-19-20-15-5-3-4-6-17(15)25-19/h3-9H,10-11H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 371.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7836049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).