ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate

C13H13NO3S — CID 44557518

IUPACethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(/C=C/c2cccs2)oc1C
InChIInChI=1S/C13H13NO3S/c1-3-16-13(15)12-9(2)17-11(14-12)7-6-10-5-4-8-18-10/h4-8H,3H2,1-2H3/b7-6+
InChIKeyIHTUWVSZUZVWQO-VOTSOKGWSA-N
MW263.32 g/mol
LogP3.39
Rot. Bonds4

About ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate

ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate (PubChem CID 44557518) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate
PubChem CID44557518
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(/C=C/c2cccs2)oc1C
InChIInChI=1S/C13H13NO3S/c1-3-16-13(15)12-9(2)17-11(14-12)7-6-10-5-4-8-18-10/h4-8H,3H2,1-2H3/b7-6+
InChIKeyIHTUWVSZUZVWQO-VOTSOKGWSA-N
XLogP3.39
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate (CID 44557518) is ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(/C=C/c2cccs2)oc1C.
What is the InChIKey of ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is IHTUWVSZUZVWQO-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-3-16-13(15)12-9(2)17-11(14-12)7-6-10-5-4-8-18-10/h4-8H,3H2,1-2H3/b7-6+.
What are the key properties of ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate?
ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 44557518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).