2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H12N2O3S — CID 118987413

IUPAC2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccccc2O)sc1C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-7-10(11(16)17)18-12(14-7)13-6-8-4-2-3-5-9(8)15/h2-5,15H,6H2,1H3,(H,13,14)(H,16,17)
InChIKeyQFYLTXOWJJUXNZ-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.47
Rot. Bonds4

About 2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 118987413) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID118987413
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccccc2O)sc1C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-7-10(11(16)17)18-12(14-7)13-6-8-4-2-3-5-9(8)15/h2-5,15H,6H2,1H3,(H,13,14)(H,16,17)
InChIKeyQFYLTXOWJJUXNZ-UHFFFAOYSA-N
XLogP2.47
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 118987413) is 2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NCc2ccccc2O)sc1C(=O)O.
What is the InChIKey of 2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QFYLTXOWJJUXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-10(11(16)17)18-12(14-7)13-6-8-4-2-3-5-9(8)15/h2-5,15H,6H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118987413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).