2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid

C12H13N3O2S — CID 62753136

IUPAC2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCN(Cc1ccncc1)c1ncc(C(=O)O)s1
InChIInChI=1S/C12H13N3O2S/c1-2-15(8-9-3-5-13-6-4-9)12-14-7-10(18-12)11(16)17/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyRLEGEABIDJAOQS-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.26
Rot. Bonds5

About 2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid

2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 62753136) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID62753136
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCN(Cc1ccncc1)c1ncc(C(=O)O)s1
InChIInChI=1S/C12H13N3O2S/c1-2-15(8-9-3-5-13-6-4-9)12-14-7-10(18-12)11(16)17/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyRLEGEABIDJAOQS-UHFFFAOYSA-N
XLogP2.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-Ethylpyridinium-1-yl)-5-formyl-2-oxo-1,3-thiazol-3-ide
CID 792704
N-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiazol-2-yl)-N-(pyridin-4-ylmethyl)isobutyramide
CID 10274098
2-(6-{[(Ethylamino)carbonyl]amino}pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
CID 25126134
2-Hydroxy-4-(3-methylpyridyl)-1,3-thiazole-5-carbaldehyde
CID 767177
(Z)-[4-(4-ethyl-1-pyridin-1-iumyl)-2-oxo-5-thiazolylidene]methanolate
CID 915520
5-Formyl-4-(4-isopropylpyridin-1-ium-1-yl)-2-oxothiazol-3-ide
CID 950727
N-butyl-N-(5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiazol-2-yl)isonicotinamide
CID 44413237
Ethyl 4-(dimethylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
CID 90643513
2-[[6-(Ethylcarbamoylamino)pyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylic acid
CID 118712301
5-Formyl-2-oxo-4-[3-(propan-2-yl)pyridinium-1-yl]-1,3-thiazol-3-ide
CID 950133
2-(Pyridin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 21928532
2-(Phenylamino)-1,3-thiazole-5-carboxylic acid
CID 11535888

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid (CID 62753136) is 2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid is CCN(Cc1ccncc1)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RLEGEABIDJAOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-15(8-9-3-5-13-6-4-9)12-14-7-10(18-12)11(16)17/h3-7H,2,8H2,1H3,(H,16,17).
What are the key properties of 2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(pyridin-4-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62753136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).