ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate

C26H24N2O5S2 — CID 161224499

IUPACethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)CC(=O)c1nc(-c2ccccc2)cs1.CCOC(=O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H13NO3S.C12H11NO2S/c1-2-18-13(17)8-12(16)14-15-11(9-19-14)10-6-4-3-5-7-10;1-2-15-12(14)11-13-10(8-16-11)9-6-4-3-5-7-9/h3-7,9H,2,8H2,1H3;3-8H,2H2,1H3
InChIKeyUXYDGODRHAWHQX-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.93
Rot. Bonds8

About ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate

ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate (PubChem CID 161224499) has the molecular formula C26H24N2O5S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate
PubChem CID161224499
Molecular FormulaC26H24N2O5S2
Molecular Weight508.62 g/mol
Exact Mass508.11
IUPAC Nameethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)CC(=O)c1nc(-c2ccccc2)cs1.CCOC(=O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H13NO3S.C12H11NO2S/c1-2-18-13(17)8-12(16)14-15-11(9-19-14)10-6-4-3-5-7-10;1-2-15-12(14)11-13-10(8-16-11)9-6-4-3-5-7-9/h3-7,9H,2,8H2,1H3;3-8H,2H2,1H3
InChIKeyUXYDGODRHAWHQX-UHFFFAOYSA-N
XLogP5.93
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
ethyl 4-pyridin-3-yl-1,3-thiazole-2-carboxylate;hydrobromide
CID 71756591
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 22009789
[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate
CID 154869678
ethyl 4-(3-methylthiophen-2-yl)-1,3-thiazole-2-carboxylate
CID 63992032
ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate
CID 61385361
ethyl 2-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
CID 18708830
ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364501
ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate
CID 143737114
ethyl 5-[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9366221

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate (CID 161224499) is ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate is CCOC(=O)CC(=O)c1nc(-c2ccccc2)cs1.CCOC(=O)c1nc(-c2ccccc2)cs1.
What is the InChIKey of ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate?
The InChIKey is UXYDGODRHAWHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S.C12H11NO2S/c1-2-18-13(17)8-12(16)14-15-11(9-19-14)10-6-4-3-5-7-10;1-2-15-12(14)11-13-10(8-16-11)9-6-4-3-5-7-9/h3-7,9H,2,8H2,1H3;3-8H,2H2,1H3.
What are the key properties of ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate?
ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 161224499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).