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

C17H20N2O4S — CID 9155066

IUPAC2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(OCCNC(=O)Cc2nc(C)c(C(=O)O)s2)cc1C
InChIInChI=1S/C17H20N2O4S/c1-10-4-5-13(8-11(10)2)23-7-6-18-14(20)9-15-19-12(3)16(24-15)17(21)22/h4-5,8H,6-7,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyVCAOJGPOLFCTMF-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.50
Rot. Bonds7

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

2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9155066) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9155066
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(OCCNC(=O)Cc2nc(C)c(C(=O)O)s2)cc1C
InChIInChI=1S/C17H20N2O4S/c1-10-4-5-13(8-11(10)2)23-7-6-18-14(20)9-15-19-12(3)16(24-15)17(21)22/h4-5,8H,6-7,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyVCAOJGPOLFCTMF-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 9155283
2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155036
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155230
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate
CID 9155282
2-[(3,4-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 50746403
4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9147936
4-methyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154413
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788
4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9155148
2-(4-bromophenyl)-N-[2-(3,4-dimethylphenoxy)ethyl]acetamide
CID 113101041
N-[2-(3,4-dimethylphenoxy)ethyl]-2-naphthalen-1-ylacetamide
CID 2222927

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9155066) is 2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1ccc(OCCNC(=O)Cc2nc(C)c(C(=O)O)s2)cc1C.
What is the InChIKey of 2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is VCAOJGPOLFCTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10-4-5-13(8-11(10)2)23-7-6-18-14(20)9-15-19-12(3)16(24-15)17(21)22/h4-5,8H,6-7,9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-[2-(3,4-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-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9155066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).