methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate

C18H15NO5S — CID 7836277

IUPACmethyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C18H15NO5S/c1-22-17(21)13-8-6-12(7-9-13)10-23-16(20)11-25-18-19-14-4-2-3-5-15(14)24-18/h2-9H,10-11H2,1H3
InChIKeyNZPMHOJOALODAX-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.45
Rot. Bonds6

About methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate

methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate (PubChem CID 7836277) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
PubChem CID7836277
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Namemethyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C18H15NO5S/c1-22-17(21)13-8-6-12(7-9-13)10-23-16(20)11-25-18-19-14-4-2-3-5-15(14)24-18/h2-9H,10-11H2,1H3
InChIKeyNZPMHOJOALODAX-UHFFFAOYSA-N
XLogP3.45
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate with MolForge

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Related Compounds

benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
[2-(4-ethylphenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836042
methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7836099
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836049
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836051
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 30016511
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836106
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836201
2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835978

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate (CID 7836277) is methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)CSc2nc3ccccc3o2)cc1.
What is the InChIKey of methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate?
The InChIKey is NZPMHOJOALODAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-22-17(21)13-8-6-12(7-9-13)10-23-16(20)11-25-18-19-14-4-2-3-5-15(14)24-18/h2-9H,10-11H2,1H3.
What are the key properties of methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate?
methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate has a molecular weight of 357.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate is sourced from PubChem (CID 7836277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).