methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate

C17H15NO6S — CID 7836099

IUPACmethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)CSc2nc3ccccc3o2)oc1C
InChIInChI=1S/C17H15NO6S/c1-10-12(16(20)21-2)7-11(23-10)8-22-15(19)9-25-17-18-13-5-3-4-6-14(13)24-17/h3-7H,8-9H2,1-2H3
InChIKeyPIONAQPJQMPHNT-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.35
Rot. Bonds6

About methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate

methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate (PubChem CID 7836099) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate
PubChem CID7836099
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Namemethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)CSc2nc3ccccc3o2)oc1C
InChIInChI=1S/C17H15NO6S/c1-10-12(16(20)21-2)7-11(23-10)8-22-15(19)9-25-17-18-13-5-3-4-6-14(13)24-17/h3-7H,8-9H2,1-2H3
InChIKeyPIONAQPJQMPHNT-UHFFFAOYSA-N
XLogP3.35
TPSA91.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

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
5-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-methylfuran-3-carbohydrazide
CID 63582663
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836051
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836049
(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707731
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 30016511
methyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19727851
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-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate (CID 7836099) is methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(COC(=O)CSc2nc3ccccc3o2)oc1C.
What is the InChIKey of methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
The InChIKey is PIONAQPJQMPHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-10-12(16(20)21-2)7-11(23-10)8-22-15(19)9-25-17-18-13-5-3-4-6-14(13)24-17/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 7836099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).