ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate

C13H13NO3S — CID 5323655

IUPACethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(SC)oc1-c1ccccc1
InChIInChI=1S/C13H13NO3S/c1-3-16-12(15)10-11(17-13(14-10)18-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyRBFBNARHNRSXGJ-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.24
Rot. Bonds4

About ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate

ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 5323655) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate
PubChem CID5323655
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(SC)oc1-c1ccccc1
InChIInChI=1S/C13H13NO3S/c1-3-16-12(15)10-11(17-13(14-10)18-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyRBFBNARHNRSXGJ-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate (CID 5323655) is ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(SC)oc1-c1ccccc1.
What is the InChIKey of ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is RBFBNARHNRSXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-3-16-12(15)10-11(17-13(14-10)18-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate?
ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-5-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 5323655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).