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

C12H13N3O2S — CID 103233886

IUPAC4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCCc2ccccn2)cs1
InChIInChI=1S/C12H13N3O2S/c16-12(17)11-15-10(8-18-11)7-13-6-4-9-3-1-2-5-14-9/h1-3,5,8,13H,4,6-7H2,(H,16,17)
InChIKeyVJSJANLYYPIJID-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.57
Rot. Bonds6

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

4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103233886) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103233886
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCCc2ccccn2)cs1
InChIInChI=1S/C12H13N3O2S/c16-12(17)11-15-10(8-18-11)7-13-6-4-9-3-1-2-5-14-9/h1-3,5,8,13H,4,6-7H2,(H,16,17)
InChIKeyVJSJANLYYPIJID-UHFFFAOYSA-N
XLogP1.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103242182
4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103267195
4-[[2-(3,5-difluorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249016
2-methyl-6-[(2-pyridin-2-ylethylamino)methyl]pyridine-4-carboxylic acid
CID 118909984
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233818
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504
3-(2-pyridin-2-ylethylamino)propanoic acid
CID 28830364
4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266588
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103233886) is 4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNCCc2ccccn2)cs1.
What is the InChIKey of 4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is VJSJANLYYPIJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17)11-15-10(8-18-11)7-13-6-4-9-3-1-2-5-14-9/h1-3,5,8,13H,4,6-7H2,(H,16,17).
What are the key properties of 4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103233886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).