ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate

C12H11NO3S — CID 13041815

IUPACethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=O)[nH]c1-c1ccccc1
InChIInChI=1S/C12H11NO3S/c1-2-16-11(14)10-9(13-12(15)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,15)
InChIKeyKUVOQWRTXPCJOZ-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.28
Rot. Bonds3

About ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate

ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate (PubChem CID 13041815) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate
PubChem CID13041815
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Nameethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=O)[nH]c1-c1ccccc1
InChIInChI=1S/C12H11NO3S/c1-2-16-11(14)10-9(13-12(15)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,15)
InChIKeyKUVOQWRTXPCJOZ-UHFFFAOYSA-N
XLogP2.28
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate (CID 13041815) is ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=O)[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate?
The InChIKey is KUVOQWRTXPCJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-2-16-11(14)10-9(13-12(15)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,15).
What are the key properties of ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate?
ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-phenyl-3H-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 13041815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).