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

C12H11ClN2O2S — CID 55112599

IUPAC2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1ccc(Cl)cc1)c1ncc(C(=O)O)s1
InChIInChI=1S/C12H11ClN2O2S/c1-15(7-8-2-4-9(13)5-3-8)12-14-6-10(18-12)11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyMWZFNUGGLFMNJP-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.13
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 55112599) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID55112599
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1ccc(Cl)cc1)c1ncc(C(=O)O)s1
InChIInChI=1S/C12H11ClN2O2S/c1-15(7-8-2-4-9(13)5-3-8)12-14-6-10(18-12)11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyMWZFNUGGLFMNJP-UHFFFAOYSA-N
XLogP3.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 55112363
1-[2-[benzyl(methyl)amino]-1,3-thiazol-5-yl]ethanone
CID 57302328
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
CID 62752778
2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 55112267
2-[(4-chlorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765645
2-[methyl(2-oxopropyl)amino]-1,3-thiazole-5-carboxylic acid
CID 118959240
N-[(4-chlorophenyl)methyl]-N-methyl-5-[1-(methylamino)ethyl]-1,3-thiazol-2-amine
CID 62755005
2-[methyl(pentyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62752432
2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62753136
2-[3-methoxypropyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 63009264
5-amino-6-[(4-chlorophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81440229
5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513125

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid (CID 55112599) is 2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid is CN(Cc1ccc(Cl)cc1)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MWZFNUGGLFMNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-15(7-8-2-4-9(13)5-3-8)12-14-6-10(18-12)11(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid?
2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 282.75 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 55112599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).