[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide

C9H6BrNS2 — CID 159534032

IUPAC[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide
SMILES[Br-].c1ccc2c(c1)sc1scc[n+]12
InChIInChI=1S/C9H6NS2.BrH/c1-2-4-8-7(3-1)10-5-6-11-9(10)12-8;/h1-6H;1H/q+1;/p-1
InChIKeyMDIYRKDIAALZBI-UHFFFAOYSA-M
MW272.19 g/mol
LogP-0.29
Rot. Bonds

About [1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide

[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide (PubChem CID 159534032) has the molecular formula C9H6BrNS2 and a molecular weight of 272.19 g/mol. Its IUPAC name is [1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide.

Molecular Properties

Compound Name[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide
PubChem CID159534032
Molecular FormulaC9H6BrNS2
Molecular Weight272.19 g/mol
Exact Mass270.91
IUPAC Name[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide
SMILES[Br-].c1ccc2c(c1)sc1scc[n+]12
InChIInChI=1S/C9H6NS2.BrH/c1-2-4-8-7(3-1)10-5-6-11-9(10)12-8;/h1-6H;1H/q+1;/p-1
InChIKeyMDIYRKDIAALZBI-UHFFFAOYSA-M
XLogP-0.29
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenothiazin-10-ium 10-oxide
CID 91112491
methoxy([1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium-1-yl)phosphinic acid
CID 133064495
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743
8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 59824643
3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium
CID 5249028
2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
CID 4063051
[1,3]thiazolo[3,2-a][1,5]naphthyridin-10-ium
CID 57112831
2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride
CID 159728385
iodanium 3-methyl-1,3-benzothiazol-3-ium
CID 172825458
3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide
CID 126959540
2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride
CID 72942601

Frequently Asked Questions

What is the IUPAC name of [1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide?
The IUPAC name of [1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide (CID 159534032) is [1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide.
What is the SMILES notation for [1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide?
The canonical SMILES for [1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide is [Br-].c1ccc2c(c1)sc1scc[n+]12.
What is the InChIKey of [1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide?
The InChIKey is MDIYRKDIAALZBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6NS2.BrH/c1-2-4-8-7(3-1)10-5-6-11-9(10)12-8;/h1-6H;1H/q+1;/p-1.
What are the key properties of [1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide?
[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide has a molecular weight of 272.19 g/mol, XLogP of -0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide is sourced from PubChem (CID 159534032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).