(1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium

C11H11BrNS2+ — CID 912179

IUPAC(1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium
SMILESC[C@]1(CBr)CSc2sc3ccccc3[n+]21
InChIInChI=1S/C11H11BrNS2/c1-11(6-12)7-14-10-13(11)8-4-2-3-5-9(8)15-10/h2-5H,6-7H2,1H3/q+1/t11-/m0/s1
InChIKeyWACWFMMZDKTJNV-NSHDSACASA-N
MW301.25 g/mol
LogP3.40
Rot. Bonds1

About (1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium

(1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium (PubChem CID 912179) has the molecular formula C11H11BrNS2+ and a molecular weight of 301.25 g/mol. Its IUPAC name is (1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium.

Molecular Properties

Compound Name(1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium
PubChem CID912179
Molecular FormulaC11H11BrNS2+
Molecular Weight301.25 g/mol
Exact Mass299.95
IUPAC Name(1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium
SMILESC[C@]1(CBr)CSc2sc3ccccc3[n+]21
InChIInChI=1S/C11H11BrNS2/c1-11(6-12)7-14-10-13(11)8-4-2-3-5-9(8)15-10/h2-5H,6-7H2,1H3/q+1/t11-/m0/s1
InChIKeyWACWFMMZDKTJNV-NSHDSACASA-N
XLogP3.40
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.40
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'}

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Related Compounds

(1S)-1-(bromomethyl)-1,4-dimethyl-2H-[1,3]thiazolo[3,2-a]benzimidazol-4-ium
CID 915490
3-bromo-3,4-dihydro-2H-[1,3]thiazino[2,3-b][1,3]benzothiazol-5-ium;bromide;hydrobromide
CID 51056960
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
phenothiazin-10-ium 10-oxide
CID 91112491
3-ethyl-1,3-benzothiazol-3-ium-2-thiol
CID 20589270
2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride
CID 72942601
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743
2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium
CID 11438516
3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 765950
2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
CID 13436005
2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
CID 139199933
3-propyl-1,3-benzothiazol-3-ium-2-amine
CID 52904080

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium?
The IUPAC name of (1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium (CID 912179) is (1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium.
What is the SMILES notation for (1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium?
The canonical SMILES for (1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium is C[C@]1(CBr)CSc2sc3ccccc3[n+]21.
What is the InChIKey of (1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium?
The InChIKey is WACWFMMZDKTJNV-NSHDSACASA-N. The full InChI is InChI=1S/C11H11BrNS2/c1-11(6-12)7-14-10-13(11)8-4-2-3-5-9(8)15-10/h2-5H,6-7H2,1H3/q+1/t11-/m0/s1.
What are the key properties of (1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium?
(1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium has a molecular weight of 301.25 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(bromomethyl)-1-methyl-2H-[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium is sourced from PubChem (CID 912179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).