ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate

C15H15NO5S — CID 11141772

IUPACethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ncc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C15H15NO5S/c1-2-20-15(17)9-8-14-16-10-12(21-14)11-22(18,19)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3/b9-8+
InChIKeyCUKDBXFPMQKQOD-CMDGGOBGSA-N
MW321.35 g/mol
LogP2.22
Rot. Bonds6

About ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate

ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate (PubChem CID 11141772) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate
PubChem CID11141772
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Nameethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ncc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C15H15NO5S/c1-2-20-15(17)9-8-14-16-10-12(21-14)11-22(18,19)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3/b9-8+
InChIKeyCUKDBXFPMQKQOD-CMDGGOBGSA-N
XLogP2.22
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
ethyl (E)-3-(2-methyl-1,3-oxazol-5-yl)prop-2-enoate
CID 83764600
[2-[(E)-2-phenylethenyl]-1,3-oxazol-5-yl]methyl acetate
CID 46201506
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (E)-3-isoquinolin-3-ylprop-2-enoate
CID 67289613
ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
CID 73013894
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
5-(benzenesulfonylmethyl)-N-(2-ethoxyphenyl)furan-2-carboxamide
CID 26736329

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate (CID 11141772) is ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1ncc(CS(=O)(=O)c2ccccc2)o1.
What is the InChIKey of ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate?
The InChIKey is CUKDBXFPMQKQOD-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-2-20-15(17)9-8-14-16-10-12(21-14)11-22(18,19)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate?
ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate has a molecular weight of 321.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]prop-2-enoate is sourced from PubChem (CID 11141772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).