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

C13H14N2O2S — CID 39160028

IUPAC2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCN(Cc1nc(C(=O)O)cs1)c1ccccc1
InChIInChI=1S/C13H14N2O2S/c1-2-15(10-6-4-3-5-7-10)8-12-14-11(9-18-12)13(16)17/h3-7,9H,2,8H2,1H3,(H,16,17)
InChIKeyJXRLQEYBPPKKLD-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.87
Rot. Bonds5

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

2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39160028) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39160028
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCN(Cc1nc(C(=O)O)cs1)c1ccccc1
InChIInChI=1S/C13H14N2O2S/c1-2-15(10-6-4-3-5-7-10)8-12-14-11(9-18-12)13(16)17/h3-7,9H,2,8H2,1H3,(H,16,17)
InChIKeyJXRLQEYBPPKKLD-UHFFFAOYSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159949
4-ethyl-2-[(N-ethylanilino)methyl]-1,3-thiazole-5-carboxylic acid
CID 82227258
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
2-(aminomethyl)-N-[3-(N-ethylanilino)propyl]-1,3-thiazole-4-carboxamide
CID 119835722
2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 39159567
2-[[2-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 94722810
2-[ethyl(pyridin-2-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569601
2-[ethyl(thiophen-2-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568359
(2R)-1-[N-[(4-methyl-1,3-thiazol-2-yl)methyl]anilino]propan-2-ol
CID 124508201
2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 82135829
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816
2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 39160003

Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid (CID 39160028) is 2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid is CCN(Cc1nc(C(=O)O)cs1)c1ccccc1.
What is the InChIKey of 2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JXRLQEYBPPKKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-15(10-6-4-3-5-7-10)8-12-14-11(9-18-12)13(16)17/h3-7,9H,2,8H2,1H3,(H,16,17).
What are the key properties of 2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39160028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).