2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C17H20N2O4S — CID 9155036

IUPAC2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(C)c1OCCNC(=O)Cc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C17H20N2O4S/c1-10-5-4-6-11(2)15(10)23-8-7-18-13(20)9-14-19-12(3)16(24-14)17(21)22/h4-6H,7-9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyMXHKYBJEMQBADE-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.50
Rot. Bonds7

About 2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9155036) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9155036
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(C)c1OCCNC(=O)Cc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C17H20N2O4S/c1-10-5-4-6-11(2)15(10)23-8-7-18-13(20)9-14-19-12(3)16(24-14)17(21)22/h4-6H,7-9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyMXHKYBJEMQBADE-UHFFFAOYSA-N
XLogP2.50
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155066
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 9155283
4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9155148
2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155230
2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9156014
4-methyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154413
2-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154731
4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9147936
2-[2-(2,3-dimethylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154727
2-(2-anilino-2-oxoethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154722
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate
CID 9155282
1-[2-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 94284215

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9155036) is 2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1cccc(C)c1OCCNC(=O)Cc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MXHKYBJEMQBADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10-5-4-6-11(2)15(10)23-8-7-18-13(20)9-14-19-12(3)16(24-14)17(21)22/h4-6H,7-9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9155036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).