[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate

C21H17NO6S — CID 45497919

IUPAC[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OCc1cc(-c2cc3ccccc3o2)on1
InChIInChI=1S/C21H17NO6S/c23-21(10-11-29(24,25)17-7-2-1-3-8-17)26-14-16-13-20(28-22-16)19-12-15-6-4-5-9-18(15)27-19/h1-9,12-13H,10-11,14H2
InChIKeyGVCMRGIPTVDREW-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.99
Rot. Bonds7

About [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate

[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate (PubChem CID 45497919) has the molecular formula C21H17NO6S and a molecular weight of 411.44 g/mol. Its IUPAC name is [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate
PubChem CID45497919
Molecular FormulaC21H17NO6S
Molecular Weight411.44 g/mol
Exact Mass411.08
IUPAC Name[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OCc1cc(-c2cc3ccccc3o2)on1
InChIInChI=1S/C21H17NO6S/c23-21(10-11-29(24,25)17-7-2-1-3-8-17)26-14-16-13-20(28-22-16)19-12-15-6-4-5-9-18(15)27-19/h1-9,12-13H,10-11,14H2
InChIKeyGVCMRGIPTVDREW-UHFFFAOYSA-N
XLogP3.99
TPSA99.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate?
The IUPAC name of [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate (CID 45497919) is [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate is O=C(CCS(=O)(=O)c1ccccc1)OCc1cc(-c2cc3ccccc3o2)on1.
What is the InChIKey of [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate?
The InChIKey is GVCMRGIPTVDREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6S/c23-21(10-11-29(24,25)17-7-2-1-3-8-17)26-14-16-13-20(28-22-16)19-12-15-6-4-5-9-18(15)27-19/h1-9,12-13H,10-11,14H2.
What are the key properties of [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate?
[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate has a molecular weight of 411.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 45497919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).