2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid

C13H13ClN2O2S — CID 62985295

IUPAC2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCC(c1cccc(Cl)c1)N(C)c1ncc(C(=O)O)s1
InChIInChI=1S/C13H13ClN2O2S/c1-8(9-4-3-5-10(14)6-9)16(2)13-15-7-11(19-13)12(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyAPNFBSQZJBQDBY-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.69
Rot. Bonds4

About 2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid

2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 62985295) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID62985295
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCC(c1cccc(Cl)c1)N(C)c1ncc(C(=O)O)s1
InChIInChI=1S/C13H13ClN2O2S/c1-8(9-4-3-5-10(14)6-9)16(2)13-15-7-11(19-13)12(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyAPNFBSQZJBQDBY-UHFFFAOYSA-N
XLogP3.69
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chlorophenyl)ethyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424410
5-chloro-6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-3-carboxylic acid
CID 63537031
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine
CID 80688239
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
CID 62979618
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740
2-(N,3-dimethylanilino)-1,3-thiazole-5-carboxylic acid
CID 55112410
6-amino-5-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 62728769
1-[4-[1-(3-chlorophenyl)ethyl-methylamino]-2-hydroxyphenyl]ethanone
CID 79589980
N-[1-(3-chlorophenyl)ethyl]-N,4-dimethyl-5-(methylaminomethyl)-1,3-thiazol-2-amine
CID 62985300
6-amino-N-[1-(3-chlorophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 62978574
N-[1-(3-chlorophenyl)ethyl]-N,5-dimethylpyrazine-2-carboxamide
CID 47161938

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid (CID 62985295) is 2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid is CC(c1cccc(Cl)c1)N(C)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is APNFBSQZJBQDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8(9-4-3-5-10(14)6-9)16(2)13-15-7-11(19-13)12(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid?
2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 296.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)ethyl-methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62985295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).