3-Benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium

HCID 425305

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 46719-49-7
Standard SMILES: Cc1c(CCO)sc[n+]1Cc1ccccc1
InChIKey: KFFCZLRCIKDJRE-UHFFFAOYSA-N
Molecular formula: C13H16NOS+
Average molar mass: 234.34 g/mol
Monoisotopic mass: 234.09471155

Names & identifiers

Preferred name: 3-Benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
IUPAC: 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol
English name: 3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium
Molecular weight: 0

Names & synonyms

46719-49-73-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-iumSTK256619HMS1397F14CA inhibitor, 2Enamine_001180CBDivE_007352SCHEMBL2900332DTXSID90329954BDBM237291AKOS0016034913-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium

Database identifiers

CAS: 46719-49-7
PubChem CID: 425305
DTXSID: DTXSID90329954
Nikkaji: J232.008H

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 52.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 1
Complexity: 206

Related reactions

64 records

New reaction record

HRID 91382As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 92838As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 99909As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 106286As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 107862As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 114686As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 124252As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 138212As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

Loading…