ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate

C12H10F3NO3S — CID 25210998

IUPACethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2noc(C(F)(F)F)c2C)s1
InChIInChI=1S/C12H10F3NO3S/c1-3-18-11(17)8-5-4-7(20-8)9-6(2)10(19-16-9)12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyNBRGBTZRFWYSSB-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.91
Rot. Bonds3

About ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate

ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate (PubChem CID 25210998) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate
PubChem CID25210998
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Nameethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2noc(C(F)(F)F)c2C)s1
InChIInChI=1S/C12H10F3NO3S/c1-3-18-11(17)8-5-4-7(20-8)9-6(2)10(19-16-9)12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyNBRGBTZRFWYSSB-UHFFFAOYSA-N
XLogP3.91
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate (CID 25210998) is ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate is CCOC(=O)c1ccc(-c2noc(C(F)(F)F)c2C)s1.
What is the InChIKey of ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate?
The InChIKey is NBRGBTZRFWYSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c1-3-18-11(17)8-5-4-7(20-8)9-6(2)10(19-16-9)12(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate?
ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate has a molecular weight of 305.28 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 25210998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).