2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H12N2O5S — CID 107721667

IUPAC2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2cc(O)ccc2O)sc1C(=O)O
InChIInChI=1S/C13H12N2O5S/c1-6-11(13(19)20)21-10(15-6)5-14-12(18)8-4-7(16)2-3-9(8)17/h2-4,16-17H,5H2,1H3,(H,14,18)(H,19,20)
InChIKeyUGQLXOXZPVRHDM-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.49
Rot. Bonds4

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

2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 107721667) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID107721667
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2cc(O)ccc2O)sc1C(=O)O
InChIInChI=1S/C13H12N2O5S/c1-6-11(13(19)20)21-10(15-6)5-14-12(18)8-4-7(16)2-3-9(8)17/h2-4,16-17H,5H2,1H3,(H,14,18)(H,19,20)
InChIKeyUGQLXOXZPVRHDM-UHFFFAOYSA-N
XLogP1.49
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 107721667) is 2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)c2cc(O)ccc2O)sc1C(=O)O.
What is the InChIKey of 2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UGQLXOXZPVRHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-6-11(13(19)20)21-10(15-6)5-14-12(18)8-4-7(16)2-3-9(8)17/h2-4,16-17H,5H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 308.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107721667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).