methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate

C12H11NO3S — CID 82627852

IUPACmethyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(SC)cc2)on1
InChIInChI=1S/C12H11NO3S/c1-15-12(14)10-7-11(16-13-10)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3
InChIKeyTXIAZCKFZUUKEM-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.85
Rot. Bonds3

About methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate

methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate (PubChem CID 82627852) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate
PubChem CID82627852
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Namemethyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(SC)cc2)on1
InChIInChI=1S/C12H11NO3S/c1-15-12(14)10-7-11(16-13-10)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3
InChIKeyTXIAZCKFZUUKEM-UHFFFAOYSA-N
XLogP2.85
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate
CID 74891373
methyl 5-(4-ethoxycarbonylphenyl)-1,2-oxazole-3-carboxylate
CID 86222844
methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate
CID 154791625
methyl 5-(4-butylphenyl)-1,2-oxazole-3-carboxylate
CID 154791681
methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 154791683
methyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]benzoate
CID 3571866
methyl 5-pyrimidin-2-yl-1,2-oxazole-3-carboxylate
CID 154791640
methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791532
5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl chloride
CID 43840572
methyl 5-(2-bromophenyl)-1,2-oxazole-3-carboxylate
CID 57362719
methyl 5-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxylate
CID 154791548
ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate (CID 82627852) is methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate is COC(=O)c1cc(-c2ccc(SC)cc2)on1.
What is the InChIKey of methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is TXIAZCKFZUUKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-15-12(14)10-7-11(16-13-10)8-3-5-9(17-2)6-4-8/h3-7H,1-2H3.
What are the key properties of methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate?
methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 82627852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).