3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid

C13H14N2O2S — CID 79402917

IUPAC3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-9-11(13(16)17)12(18-15-9)14-8-7-10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3,(H,16,17)
InChIKeyNLAJTENRJZPGKZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.80
Rot. Bonds5

About 3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid

3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 79402917) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID79402917
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-9-11(13(16)17)12(18-15-9)14-8-7-10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3,(H,16,17)
InChIKeyNLAJTENRJZPGKZ-UHFFFAOYSA-N
XLogP2.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-methyl-5-(2-pyridin-3-ylethylamino)-1,2-thiazol-4-yl]ethanone
CID 79364082
methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate
CID 103382532
5-[2-(dimethylamino)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402590
3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
CID 79401907
3-methyl-5-[(2-phenylmethoxyacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60870314
2,6-dimethyl-4-(2-phenylethylamino)pyridine-3-carboxylic acid
CID 81051961
3-amino-N-cyclopropyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxamide
CID 103382534
5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631295
3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid
CID 80527810
4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid
CID 4961858
3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid
CID 81173910
3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79401986

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid (CID 79402917) is 3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCCc2ccccc2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is NLAJTENRJZPGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-11(13(16)17)12(18-15-9)14-8-7-10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3,(H,16,17).
What are the key properties of 3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).