3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide

C10H10Br3NS2 — CID 51056960

IUPAC3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide
SMILESBr.BrC1CSc2sc3ccccc3[n+]2C1.[Br-]
InChIInChI=1S/C10H9BrNS2.2BrH/c11-7-5-12-8-3-1-2-4-9(8)14-10(12)13-6-7;;/h1-4,7H,5-6H2;2*1H/q+1;;/p-1
InChIKeyMRGVDGJIIRARHO-UHFFFAOYSA-M
MW448.04 g/mol
LogP0.64
Rot. Bonds

About 3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide

3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide (PubChem CID 51056960) has the molecular formula C10H10Br3NS2 and a molecular weight of 448.04 g/mol. Its IUPAC name is 3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide.

Molecular Properties

Compound Name3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide
PubChem CID51056960
Molecular FormulaC10H10Br3NS2
Molecular Weight448.04 g/mol
Exact Mass444.78
IUPAC Name3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide
SMILESBr.BrC1CSc2sc3ccccc3[n+]2C1.[Br-]
InChIInChI=1S/C10H9BrNS2.2BrH/c11-7-5-12-8-3-1-2-4-9(8)14-10(12)13-6-7;;/h1-4,7H,5-6H2;2*1H/q+1;;/p-1
InChIKeyMRGVDGJIIRARHO-UHFFFAOYSA-M
XLogP0.64
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.04
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium
CID 912179
(3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol
CID 844003
phenothiazin-10-ium 10-oxide
CID 91112491
2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium
CID 11438516
8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 59824643
2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
CID 139199933
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
[1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride
CID 23321190
[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide
CID 159534032
3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide
CID 126959540
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium
CID 66648437
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide?
The IUPAC name of 3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide (CID 51056960) is 3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide.
What is the SMILES notation for 3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide?
The canonical SMILES for 3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide is Br.BrC1CSc2sc3ccccc3[n+]2C1.[Br-].
What is the InChIKey of 3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide?
The InChIKey is MRGVDGJIIRARHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9BrNS2.2BrH/c11-7-5-12-8-3-1-2-4-9(8)14-10(12)13-6-7;;/h1-4,7H,5-6H2;2*1H/q+1;;/p-1.
What are the key properties of 3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide?
3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide has a molecular weight of 448.04 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide is sourced from PubChem (CID 51056960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).