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

C13H13ClN2O2S — CID 80569922

IUPAC2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(C)c2ccccc2Cl)sc1C(=O)O
InChIInChI=1S/C13H13ClN2O2S/c1-7(9-5-3-4-6-10(9)14)15-13-16-8(2)11(19-13)12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyYZQWASMPXWFAOW-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.98
Rot. Bonds4

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

2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80569922) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80569922
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(C)c2ccccc2Cl)sc1C(=O)O
InChIInChI=1S/C13H13ClN2O2S/c1-7(9-5-3-4-6-10(9)14)15-13-16-8(2)11(19-13)12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyYZQWASMPXWFAOW-UHFFFAOYSA-N
XLogP3.98
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,4-dichlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569495
2-[1-(furan-2-yl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570272
4-methyl-2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80569880
2-[1-(2-chlorophenyl)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 62711356
3-[1-(2-chlorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62711194
2-(2,6-dichloro-3-methylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569552
5-[1-(2-chlorophenyl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 63758433
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
ethyl 2-[1-(2-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 80568153
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106347379
N-[1-(2-chlorophenyl)ethyl]-5-fluoro-1,3-benzothiazol-2-amine
CID 63544982
ethyl 2-[2-[1-(2-chlorophenyl)ethylamino]-1,3-thiazol-4-yl]acetate
CID 80574170

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80569922) is 2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NC(C)c2ccccc2Cl)sc1C(=O)O.
What is the InChIKey of 2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YZQWASMPXWFAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-7(9-5-3-4-6-10(9)14)15-13-16-8(2)11(19-13)12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 296.78 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80569922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).