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

C15H14Cl2N2O4S — CID 9155230

IUPAC2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(=O)NCCOc2cc(Cl)ccc2Cl)sc1C(=O)O
InChIInChI=1S/C15H14Cl2N2O4S/c1-8-14(15(21)22)24-13(19-8)7-12(20)18-4-5-23-11-6-9(16)2-3-10(11)17/h2-3,6H,4-5,7H2,1H3,(H,18,20)(H,21,22)
InChIKeyLJSNJDFVOPKAIZ-UHFFFAOYSA-N
MW389.26 g/mol
LogP3.19
Rot. Bonds7

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

2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9155230) has the molecular formula C15H14Cl2N2O4S and a molecular weight of 389.26 g/mol. Its IUPAC name is 2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9155230
Molecular FormulaC15H14Cl2N2O4S
Molecular Weight389.26 g/mol
Exact Mass388.01
IUPAC Name2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(=O)NCCOc2cc(Cl)ccc2Cl)sc1C(=O)O
InChIInChI=1S/C15H14Cl2N2O4S/c1-8-14(15(21)22)24-13(19-8)7-12(20)18-4-5-23-11-6-9(16)2-3-10(11)17/h2-3,6H,4-5,7H2,1H3,(H,18,20)(H,21,22)
InChIKeyLJSNJDFVOPKAIZ-UHFFFAOYSA-N
XLogP3.19
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 53.19
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-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155036
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
2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9154260
2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154739
4-methyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154413
4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9155148
2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628476
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate
CID 9155282
4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9147936
2-[2-[(4-ethoxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9147635
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9155230) is 2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CC(=O)NCCOc2cc(Cl)ccc2Cl)sc1C(=O)O.
What is the InChIKey of 2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is LJSNJDFVOPKAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O4S/c1-8-14(15(21)22)24-13(19-8)7-12(20)18-4-5-23-11-6-9(16)2-3-10(11)17/h2-3,6H,4-5,7H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 389.26 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9155230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).