1,3-benzothiazole;trihydrochloride

C7H8Cl3NS — CID 162189976

IUPAC1,3-benzothiazole;trihydrochloride
SMILESCl.Cl.Cl.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.3ClH/c1-2-4-7-6(3-1)8-5-9-7;;;/h1-5H;3*1H
InChIKeyZQDZHPXBCKMRKP-UHFFFAOYSA-N
MW244.57 g/mol
LogP3.56
Rot. Bonds

About 1,3-benzothiazole;trihydrochloride

1,3-benzothiazole;trihydrochloride (PubChem CID 162189976) has the molecular formula C7H8Cl3NS and a molecular weight of 244.57 g/mol. Its IUPAC name is 1,3-benzothiazole;trihydrochloride.

Molecular Properties

Compound Name1,3-benzothiazole;trihydrochloride
PubChem CID162189976
Molecular FormulaC7H8Cl3NS
Molecular Weight244.57 g/mol
Exact Mass242.94
IUPAC Name1,3-benzothiazole;trihydrochloride
SMILESCl.Cl.Cl.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.3ClH/c1-2-4-7-6(3-1)8-5-9-7;;;/h1-5H;3*1H
InChIKeyZQDZHPXBCKMRKP-UHFFFAOYSA-N
XLogP3.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3-benzothiazole;trihydrochloride 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

octakis(1,3-benzothiazole);sulfane
CID 173324926
azane;1,3-benzothiazole
CID 68815700
1,3-benzothiazole;zinc
CID 66588590
calcium;1,3-benzothiazole;hydride
CID 174565212
1,3-benzothiazole;thiohydroxylamine
CID 174771488
1,3-benzothiazole;quinoxaline
CID 139508476
benzene;1,3-benzothiazole;cyclohexane
CID 158485406
1,3-benzothiazole;ethane-1,2-diol
CID 158729735
1,2,3-benzothiadiazole;1,3-benzothiazole
CID 66777460
1,3-benzothiazole;formamide
CID 160548939
CID 131664049
CID 131664049
1,3-benzothiazole;sulfuric acid
CID 174851582

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;trihydrochloride?
The IUPAC name of 1,3-benzothiazole;trihydrochloride (CID 162189976) is 1,3-benzothiazole;trihydrochloride.
What is the SMILES notation for 1,3-benzothiazole;trihydrochloride?
The canonical SMILES for 1,3-benzothiazole;trihydrochloride is Cl.Cl.Cl.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;trihydrochloride?
The InChIKey is ZQDZHPXBCKMRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.3ClH/c1-2-4-7-6(3-1)8-5-9-7;;;/h1-5H;3*1H.
What are the key properties of 1,3-benzothiazole;trihydrochloride?
1,3-benzothiazole;trihydrochloride has a molecular weight of 244.57 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;trihydrochloride is sourced from PubChem (CID 162189976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).