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

C13H14N2O2S — CID 4961858

IUPAC4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCCc2ccccc2)sc1C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-9-11(12(16)17)18-13(15-9)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyZQAAQDNDAUTZRE-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.80
Rot. Bonds5

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

4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 4961858) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID4961858
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCCc2ccccc2)sc1C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-9-11(12(16)17)18-13(15-9)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyZQAAQDNDAUTZRE-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

5-acetyl-2-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696786
4-methyl-N-[(3-methylphenyl)methyl]-2-(2-phenylethylamino)-1,3-thiazole-5-carboxamide
CID 53365432
N-[(2-chlorophenyl)methyl]-4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxamide
CID 53365403
4-methyl-2-[(2-phenylacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 28803701
4-methyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154413
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxamide
CID 9453799
4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-phenylethylamino)-1,3-thiazole-5-carboxamide
CID 95394528
2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9156014
4-methyl-2-[(4-phenylmethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149376
[4-amino-2-(2-phenylethylamino)-1,3-thiazol-5-yl]-phenylmethanone
CID 71733211
2-[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethyl]phenyl]acetic acid
CID 139744779
4-methyl-2-(2-pyrazol-1-ylethylamino)-1,3-thiazole-5-carboxylic acid
CID 80569708

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid (CID 4961858) is 4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid is Cc1nc(NCCc2ccccc2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZQAAQDNDAUTZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-11(12(16)17)18-13(15-9)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-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 4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 4961858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).