4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid

C13H14N2O2S — CID 103236150

IUPAC4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCc1cccc(NCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C13H14N2O2S/c1-2-9-4-3-5-10(6-9)14-7-11-8-18-12(15-11)13(16)17/h3-6,8,14H,2,7H2,1H3,(H,16,17)
InChIKeyTWHDYTPCENWRJP-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.02
Rot. Bonds5

About 4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103236150) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103236150
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCc1cccc(NCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C13H14N2O2S/c1-2-9-4-3-5-10(6-9)14-7-11-8-18-12(15-11)13(16)17/h3-6,8,14H,2,7H2,1H3,(H,16,17)
InChIKeyTWHDYTPCENWRJP-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

3-ethyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline
CID 60727503
4-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232147
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103240021
4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103241787
3-ethyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 79268214
5-[(3-ethylanilino)methyl]thiophene-3-carboxamide
CID 79606559
4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103239529
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline
CID 97236765
2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894842
4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
CID 106699642

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103236150) is 4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid is CCc1cccc(NCc2csc(C(=O)O)n2)c1.
What is the InChIKey of 4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is TWHDYTPCENWRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-9-4-3-5-10(6-9)14-7-11-8-18-12(15-11)13(16)17/h3-6,8,14H,2,7H2,1H3,(H,16,17).
What are the key properties of 4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(3-ethylanilino)methyl]-1,3-thiazole-2-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 4-[(3-ethylanilino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103236150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).