2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C14H16N2O2S — CID 62764764

IUPAC2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN(Cc1ccccc1)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C14H16N2O2S/c1-3-16(9-11-7-5-4-6-8-11)14-15-10(2)12(19-14)13(17)18/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyKLARYVPXQXWLTH-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.18
Rot. Bonds5

About 2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 62764764) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID62764764
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN(Cc1ccccc1)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C14H16N2O2S/c1-3-16(9-11-7-5-4-6-8-11)14-15-10(2)12(19-14)13(17)18/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyKLARYVPXQXWLTH-UHFFFAOYSA-N
XLogP3.18
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde
CID 55113031
2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160889
2-[ethyl(2-methoxyethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765808
1-[2-[benzyl(ethyl)amino]-1,3-thiazol-4-yl]ethanone
CID 64542419
2-[(4-chlorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765645
1-[2-[benzyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
CID 13144636
2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 174791244
2-(N-ethyl-3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765126
2-[(N-ethyl-3-methylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160887
[2-[benzyl(ethyl)amino]-4-propyl-1,3-thiazol-5-yl]methanol
CID 62779815
2-[ethyl(oxolan-2-ylmethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765974
N-benzyl-N-ethyl-4,5-dimethyl-1,3-thiazole-2-carboxamide
CID 110696304

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 62764764) is 2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is CCN(Cc1ccccc1)c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KLARYVPXQXWLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-16(9-11-7-5-4-6-8-11)14-15-10(2)12(19-14)13(17)18/h4-8H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62764764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).