benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate

C15H18NO3S+ — CID 24759573

IUPACbenzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate
SMILESCc1c(CCO)sc[n+]1CC(=O)OCc1ccccc1
InChIInChI=1S/C15H18NO3S/c1-12-14(7-8-17)20-11-16(12)9-15(18)19-10-13-5-3-2-4-6-13/h2-6,11,17H,7-10H2,1H3/q+1
InChIKeyCADDDFSVLAXFRX-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.62
Rot. Bonds6

About benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate

benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate (PubChem CID 24759573) has the molecular formula C15H18NO3S+ and a molecular weight of 292.38 g/mol. Its IUPAC name is benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate
PubChem CID24759573
Molecular FormulaC15H18NO3S+
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Namebenzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate
SMILESCc1c(CCO)sc[n+]1CC(=O)OCc1ccccc1
InChIInChI=1S/C15H18NO3S/c1-12-14(7-8-17)20-11-16(12)9-15(18)19-10-13-5-3-2-4-6-13/h2-6,11,17H,7-10H2,1H3/q+1
InChIKeyCADDDFSVLAXFRX-UHFFFAOYSA-N
XLogP1.62
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide
CID 24759574
N-[2,6-di(propan-2-yl)phenyl]-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetamide
CID 22220645
2-[3-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride
CID 22220725
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide
CID 45145160
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl but-3-enoate
CID 11019385
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl (3R)-6-hydroxy-3-methylhexanoate
CID 58080848
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-sulfanylacetate;trimethylstannane
CID 173446613

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate?
The IUPAC name of benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate (CID 24759573) is benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate.
What is the SMILES notation for benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate?
The canonical SMILES for benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate is Cc1c(CCO)sc[n+]1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate?
The InChIKey is CADDDFSVLAXFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO3S/c1-12-14(7-8-17)20-11-16(12)9-15(18)19-10-13-5-3-2-4-6-13/h2-6,11,17H,7-10H2,1H3/q+1.
What are the key properties of benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate?
benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate has a molecular weight of 292.38 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate is sourced from PubChem (CID 24759573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).