2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid

C18H22N2O4S — CID 119200059

IUPAC2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N(C)C(C)(C)C(=O)O)s2)cc1
InChIInChI=1S/C18H22N2O4S/c1-6-24-13-9-7-12(8-10-13)15-19-11(2)14(25-15)16(21)20(5)18(3,4)17(22)23/h7-10H,6H2,1-5H3,(H,22,23)
InChIKeyQILLMGCZEOIBDP-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.45
Rot. Bonds6

About 2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid

2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119200059) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID119200059
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N(C)C(C)(C)C(=O)O)s2)cc1
InChIInChI=1S/C18H22N2O4S/c1-6-24-13-9-7-12(8-10-13)15-19-11(2)14(25-15)16(21)20(5)18(3,4)17(22)23/h7-10H,6H2,1-5H3,(H,22,23)
InChIKeyQILLMGCZEOIBDP-UHFFFAOYSA-N
XLogP3.45
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenyl)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 51172455
3-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119232512
N-(2-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119625993
2-(4-ethoxyphenyl)-N,4-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 55605803
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119200329
N'-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55616426
N-[(2,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55605894
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55631761
N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119997436
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004
4-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229216

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid (CID 119200059) is 2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid is CCOc1ccc(-c2nc(C)c(C(=O)N(C)C(C)(C)C(=O)O)s2)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is QILLMGCZEOIBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-6-24-13-9-7-12(8-10-13)15-19-11(2)14(25-15)16(21)20(5)18(3,4)17(22)23/h7-10H,6H2,1-5H3,(H,22,23).
What are the key properties of 2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119200059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).