ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate

C15H14N4O3S — CID 86797148

IUPACethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(=O)n1Cc1ncn(-c2ccccc2)n1
InChIInChI=1S/C15H14N4O3S/c1-2-22-14(20)12-9-23-15(21)18(12)8-13-16-10-19(17-13)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3
InChIKeyAKJXXSMAOGXOEW-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.72
Rot. Bonds5

About ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate

ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 86797148) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID86797148
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Nameethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(=O)n1Cc1ncn(-c2ccccc2)n1
InChIInChI=1S/C15H14N4O3S/c1-2-22-14(20)12-9-23-15(21)18(12)8-13-16-10-19(17-13)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3
InChIKeyAKJXXSMAOGXOEW-UHFFFAOYSA-N
XLogP1.72
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate
CID 91660906
ethyl 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate
CID 86797144
3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid
CID 167961400
ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate
CID 75478831
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
6-acetyl-2-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyridazin-3-one
CID 99844192
ethyl 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-thiazole-4-carboxylate
CID 86797136
ethyl 3-ethyl-5-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]imidazole-4-carboxylate
CID 4873549
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate (CID 86797148) is ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(=O)n1Cc1ncn(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is AKJXXSMAOGXOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-2-22-14(20)12-9-23-15(21)18(12)8-13-16-10-19(17-13)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3.
What are the key properties of ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86797148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).