[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C23H20N4O6S — CID 25162768

IUPAC[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n2)c1
InChIInChI=1S/C23H20N4O6S/c1-31-16-7-8-19(32-2)17(11-16)18-13-34-23(26-18)27-21(29)12-33-22(30)14-3-5-15(6-4-14)25-20(28)9-10-24/h3-8,11,13H,9,12H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyXPYIYSAAVFXZSP-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.47
Rot. Bonds9

About [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 25162768) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID25162768
Molecular FormulaC23H20N4O6S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC Name[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n2)c1
InChIInChI=1S/C23H20N4O6S/c1-31-16-7-8-19(32-2)17(11-16)18-13-34-23(26-18)27-21(29)12-33-22(30)14-3-5-15(6-4-14)25-20(28)9-10-24/h3-8,11,13H,9,12H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyXPYIYSAAVFXZSP-UHFFFAOYSA-N
XLogP3.47
TPSA139.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

4-{[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 24776309
4-{(Z)-2-Cyano-2-[4-(3-methoxy-phenyl)-thiazol-2-yl]-vinylamino}-benzoic acid 2-diethylamino-ethyl ester
CID 1833916
[2-[[4-(2,5-Dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019150
[1-Oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 24686150
4-(2,5-dioxopyrrolidin-1-yl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2329010
[2-[[4-(2,5-Dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863233
Ethyl 4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoate
CID 162395295
3-methoxy-N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]benzamide
CID 53377426
4-[[4-(3-Methoxyphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 84255286
N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1347289
3-{2-[(4-acetylphenyl)amino]-1,3-thiazol-4-yl}-6-methoxy-2H-chromen-2-one
CID 1347448
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 2676594

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 25162768) is [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n2)c1.
What is the InChIKey of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is XPYIYSAAVFXZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-31-16-7-8-19(32-2)17(11-16)18-13-34-23(26-18)27-21(29)12-33-22(30)14-3-5-15(6-4-14)25-20(28)9-10-24/h3-8,11,13H,9,12H2,1-2H3,(H,25,28)(H,26,27,29).
What are the key properties of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 480.50 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 25162768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).