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

C13H13NO5S — CID 142757653

IUPACethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(S(=O)(=O)c2ccccc2)oc1C
InChIInChI=1S/C13H13NO5S/c1-3-18-12(15)11-9(2)19-13(14-11)20(16,17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyNRNWVMUFFSORGF-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.99
Rot. Bonds4

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

ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 142757653) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate
PubChem CID142757653
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Nameethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(S(=O)(=O)c2ccccc2)oc1C
InChIInChI=1S/C13H13NO5S/c1-3-18-12(15)11-9(2)19-13(14-11)20(16,17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyNRNWVMUFFSORGF-UHFFFAOYSA-N
XLogP1.99
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(E)-1-(benzenesulfonyl)-2-methylhept-1-enyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 44557449
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
diethyl 5-methyl-1,3-oxazole-2,4-dicarboxylate
CID 10513471
ethyl 2-[4-(4-ethoxycarbonyl-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylate
CID 54770782
ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate
CID 130314037
ethyl 2-(furan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate
CID 86067764
ethyl 5-methyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1,3-oxazole-4-carboxylate
CID 134942874
ethyl 5-(4-aminophenyl)-2-phenyl-1,3-oxazole-4-carboxylate
CID 70167506
ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 102243359
2-oxopropyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 55310658
ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate
CID 44557518
ethyl 1-[2-(benzenesulfonyl)phenyl]-5-hydroxy-4-oxopyridazine-3-carboxylate
CID 123929243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate (CID 142757653) is ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(S(=O)(=O)c2ccccc2)oc1C.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is NRNWVMUFFSORGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-3-18-12(15)11-9(2)19-13(14-11)20(16,17)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate?
ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 142757653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).