ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate

C13H17NO3S — CID 134390041

IUPACethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate
SMILESC=CS/C=C(\C)CCc1cc(C(=O)OCC)no1
InChIInChI=1S/C13H17NO3S/c1-4-16-13(15)12-8-11(17-14-12)7-6-10(3)9-18-5-2/h5,8-9H,2,4,6-7H2,1,3H3/b10-9+
InChIKeyJRLHXQNWEMCACM-MDZDMXLPSA-N
MW267.35 g/mol
LogP3.56
Rot. Bonds7

About ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate

ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate (PubChem CID 134390041) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate
PubChem CID134390041
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nameethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate
SMILESC=CS/C=C(\C)CCc1cc(C(=O)OCC)no1
InChIInChI=1S/C13H17NO3S/c1-4-16-13(15)12-8-11(17-14-12)7-6-10(3)9-18-5-2/h5,8-9H,2,4,6-7H2,1,3H3/b10-9+
InChIKeyJRLHXQNWEMCACM-MDZDMXLPSA-N
XLogP3.56
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-tridecyl-1,2-oxazole-3-carboxylate
CID 13169319
ethyl 5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 90326174
ethyl 5-(aminomethyl)-1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 68804151
ethyl 5-[(3-amino-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylate
CID 46949174
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2-oxazole-3-carboxylate
CID 10588096
ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate
CID 23791568
ethyl 5-(diethylamino)-1,2-oxazole-3-carboxylate
CID 153446437
ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate
CID 146220636
ethyl 5-chloro-4-methylpyridine-2-carboxylate
CID 13481444
ethyl 5-[(3-methyl-2-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylate
CID 53406921
ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate
CID 90325851
ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethyl]-1,2-oxazole-3-carboxylate
CID 44549459

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate (CID 134390041) is ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate is C=CS/C=C(\C)CCc1cc(C(=O)OCC)no1.
What is the InChIKey of ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate?
The InChIKey is JRLHXQNWEMCACM-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-4-16-13(15)12-8-11(17-14-12)7-6-10(3)9-18-5-2/h5,8-9H,2,4,6-7H2,1,3H3/b10-9+.
What are the key properties of ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-4-ethenylsulfanyl-3-methylbut-3-enyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 134390041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).