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

C12H11NO3S — CID 71610298

IUPACethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(c2ccccc2)=NC1=O
InChIInChI=1S/C12H11NO3S/c1-2-16-12(15)9-10(14)13-11(17-9)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyYAQCEMDYBQVSKH-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.64
Rot. Bonds3

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

ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 71610298) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID71610298
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Nameethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(c2ccccc2)=NC1=O
InChIInChI=1S/C12H11NO3S/c1-2-16-12(15)9-10(14)13-11(17-9)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyYAQCEMDYBQVSKH-UHFFFAOYSA-N
XLogP1.64
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate
CID 169410053
diethyl 3-amino-6-oxo-4-phenyl-5H-thieno[2,3-b]pyridine-2,5-dicarboxylate
CID 15352379
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate
CID 57337724
ethyl 4-oxo-2,6-diphenyl-3H-pyridine-3-carboxylate
CID 70373641
ethyl 3-amino-2-benzoyl-6-oxo-4-phenyl-5H-thieno[2,3-b]pyridine-5-carboxylate
CID 15352375
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
ethyl 3,4-bis(phenylimino)thietane-2-carboxylate
CID 101013302
ethyl 6-methyl-4-oxo-5-phenyl-3H-pyridine-3-carboxylate
CID 67483630
ethyl (5S)-4-oxo-2-[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]sulfanyl-1,3-thiazole-5-carboxylate
CID 98398409
2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate
CID 11845724
ethyl 4-oxo-2,3-diphenyl-1,3-thiazolidine-5-carboxylate
CID 117065587

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate (CID 71610298) is ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)C1SC(c2ccccc2)=NC1=O.
What is the InChIKey of ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is YAQCEMDYBQVSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-2-16-12(15)9-10(14)13-11(17-9)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate?
ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71610298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).