2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid

C13H14N2O2S — CID 106900901

IUPAC2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCCc1ccc(CNc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C13H14N2O2S/c1-2-9-3-5-10(6-4-9)7-14-13-15-11(8-18-13)12(16)17/h3-6,8H,2,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLEELKXPQUSENCY-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.02
Rot. Bonds5

About 2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid

2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106900901) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID106900901
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCCc1ccc(CNc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C13H14N2O2S/c1-2-9-3-5-10(6-4-9)7-14-13-15-11(8-18-13)12(16)17/h3-6,8H,2,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLEELKXPQUSENCY-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 80569053
ethyl 2-[(4-bromophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567799
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
1-[2-(pyridin-4-ylmethylamino)-1,3-thiazol-4-yl]ethanone
CID 82290120
2-[2-(4-ethylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82302250
2-[2-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 80568324
[2-(benzylamino)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 52897735
2-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244722
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 46697258
2-methoxyimino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 175344426
2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024050
2-(2-ethyl-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023890

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 106900901) is 2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid is CCc1ccc(CNc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LEELKXPQUSENCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-9-3-5-10(6-4-9)7-14-13-15-11(8-18-13)12(16)17/h3-6,8H,2,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106900901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).