[1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride

C15H10ClNS — CID 23321190

IUPAC[1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride
SMILES[Cl-].c1ccc2c(c1)ccc1sc3ccccc3[n+]12
InChIInChI=1S/C15H10NS.ClH/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15;/h1-10H;1H/q+1;/p-1
InChIKeyYYRDAUBTSKKGBA-UHFFFAOYSA-M
MW271.77 g/mol
LogP0.80
Rot. Bonds

About [1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride

[1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride (PubChem CID 23321190) has the molecular formula C15H10ClNS and a molecular weight of 271.77 g/mol. Its IUPAC name is [1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride.

Molecular Properties

Compound Name[1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride
PubChem CID23321190
Molecular FormulaC15H10ClNS
Molecular Weight271.77 g/mol
Exact Mass271.02
IUPAC Name[1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride
SMILES[Cl-].c1ccc2c(c1)ccc1sc3ccccc3[n+]12
InChIInChI=1S/C15H10NS.ClH/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15;/h1-10H;1H/q+1;/p-1
InChIKeyYYRDAUBTSKKGBA-UHFFFAOYSA-M
XLogP0.80
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Aminophenyl)benzothiazole
CID 234475
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
2-Phenylbenzothiazole
CID 13439
2-(2-Thienyl)quinoline
CID 251365
3-(1,3-Benzothiazol-2-yl)aniline
CID 720999
Mls000737657
CID 233874
2-(1,3-Benzothiazol-2-yl)aniline
CID 667680
2-(Phenylthio)quinoline
CID 89621
2-(4-Methylphenyl)-1,3-benzothiazole
CID 919385
4-(Benzo[d]thiazol-2-yl)-1-benzylpyridin-1-ium bromide
CID 44660009
2-Styrylbenzothiazole
CID 6104260
3-(Benzo(D)Thiazol-2-Yl)-2-Methylaniline
CID 721019

Frequently Asked Questions

What is the IUPAC name of [1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride?
The IUPAC name of [1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride (CID 23321190) is [1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride.
What is the SMILES notation for [1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride?
The canonical SMILES for [1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride is [Cl-].c1ccc2c(c1)ccc1sc3ccccc3[n+]12.
What is the InChIKey of [1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride?
The InChIKey is YYRDAUBTSKKGBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10NS.ClH/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15;/h1-10H;1H/q+1;/p-1.
What are the key properties of [1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride?
[1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride has a molecular weight of 271.77 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride is sourced from PubChem (CID 23321190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).