ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H22N4O4S — CID 55478263

IUPACethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)Cn2ncc(=O)c3ccccc32)nc1C
InChIInChI=1S/C24H22N4O4S/c1-3-32-23(31)22-16(2)26-24(33-22)27(14-17-9-5-4-6-10-17)21(30)15-28-19-12-8-7-11-18(19)20(29)13-25-28/h4-13H,3,14-15H2,1-2H3
InChIKeyMKJHEZVRKCYBOC-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.57
Rot. Bonds7

About ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55478263) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55478263
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Nameethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)Cn2ncc(=O)c3ccccc32)nc1C
InChIInChI=1S/C24H22N4O4S/c1-3-32-23(31)22-16(2)26-24(33-22)27(14-17-9-5-4-6-10-17)21(30)15-28-19-12-8-7-11-18(19)20(29)13-25-28/h4-13H,3,14-15H2,1-2H3
InChIKeyMKJHEZVRKCYBOC-UHFFFAOYSA-N
XLogP3.57
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[benzyl-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2368566
ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55668327
ethyl 2-[benzyl-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2390390
ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55508172
ethyl 2-[benzyl-[2-[furan-2-carbonyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55544006
ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39963842
ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55544007
ethyl 2-[benzyl-[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168711
ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168714
ethyl 2-[benzyl-[3-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55493868
ethyl 2-[benzyl-(5-methylpyrazine-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 51484701
ethyl 2-[benzyl-[2-(2-phenoxyethoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55758558

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55478263) is ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)Cn2ncc(=O)c3ccccc32)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is MKJHEZVRKCYBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-3-32-23(31)22-16(2)26-24(33-22)27(14-17-9-5-4-6-10-17)21(30)15-28-19-12-8-7-11-18(19)20(29)13-25-28/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55478263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).