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

C12H12N2O3S — CID 103267195

IUPAC4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCc2ccccc2O)cs1
InChIInChI=1S/C12H12N2O3S/c15-10-4-2-1-3-8(10)5-13-6-9-7-18-11(14-9)12(16)17/h1-4,7,13,15H,5-6H2,(H,16,17)
InChIKeyWUIJDYHVTXNJRQ-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.84
Rot. Bonds5

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

4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103267195) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103267195
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCc2ccccc2O)cs1
InChIInChI=1S/C12H12N2O3S/c15-10-4-2-1-3-8(10)5-13-6-9-7-18-11(14-9)12(16)17/h1-4,7,13,15H,5-6H2,(H,16,17)
InChIKeyWUIJDYHVTXNJRQ-UHFFFAOYSA-N
XLogP1.84
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504
4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103234962
4-[(2-pyridin-2-ylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103233886
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232116
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103237562
4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103240021
4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107853799
4-[[2-(furan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103242182
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238935

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103267195) is 4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNCc2ccccc2O)cs1.
What is the InChIKey of 4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is WUIJDYHVTXNJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-10-4-2-1-3-8(10)5-13-6-9-7-18-11(14-9)12(16)17/h1-4,7,13,15H,5-6H2,(H,16,17).
What are the key properties of 4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103267195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).