benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide

C16H18BrNO2S — CID 24759574

IUPACbenzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide
SMILESO=C(C[n+]1csc2c1CCCC2)OCc1ccccc1.[Br-]
InChIInChI=1S/C16H18NO2S.BrH/c18-16(19-11-13-6-2-1-3-7-13)10-17-12-20-15-9-5-4-8-14(15)17;/h1-3,6-7,12H,4-5,8-11H2;1H/q+1;/p-1
InChIKeyPCXIVUMXORXWGE-UHFFFAOYSA-M
MW368.30 g/mol
LogP-0.34
Rot. Bonds4

About benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide

benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide (PubChem CID 24759574) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Namebenzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide
PubChem CID24759574
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Namebenzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide
SMILESO=C(C[n+]1csc2c1CCCC2)OCc1ccccc1.[Br-]
InChIInChI=1S/C16H18NO2S.BrH/c18-16(19-11-13-6-2-1-3-7-13)10-17-12-20-15-9-5-4-8-14(15)17;/h1-3,6-7,12H,4-5,8-11H2;1H/q+1;/p-1
InChIKeyPCXIVUMXORXWGE-UHFFFAOYSA-M
XLogP-0.34
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetate
CID 24759573
benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide
CID 45145160
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-aminoacetate
CID 122130027
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl 2-chloroacetate
CID 8786
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
dibenzyl 3-hydroxypentanedioate
CID 23067924

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
The IUPAC name of benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide (CID 24759574) is benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide is O=C(C[n+]1csc2c1CCCC2)OCc1ccccc1.[Br-].
What is the InChIKey of benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
The InChIKey is PCXIVUMXORXWGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18NO2S.BrH/c18-16(19-11-13-6-2-1-3-7-13)10-17-12-20-15-9-5-4-8-14(15)17;/h1-3,6-7,12H,4-5,8-11H2;1H/q+1;/p-1.
What are the key properties of benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide has a molecular weight of 368.30 g/mol, XLogP of -0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)acetate bromide is sourced from PubChem (CID 24759574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).