3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium

C12H13N3S+2 — CID 177422665

IUPAC3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium
SMILESC[n+]1ccn(C[n+]2csc3ccccc32)c1
InChIInChI=1S/C12H13N3S/c1-13-6-7-14(8-13)9-15-10-16-12-5-3-2-4-11(12)15/h2-8,10H,9H2,1H3/q+2
InChIKeyBQHXHRYQVPZFQD-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.32
Rot. Bonds2

About 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium

3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium (PubChem CID 177422665) has the molecular formula C12H13N3S+2 and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium
PubChem CID177422665
Molecular FormulaC12H13N3S+2
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium
SMILESC[n+]1ccn(C[n+]2csc3ccccc32)c1
InChIInChI=1S/C12H13N3S/c1-13-6-7-14(8-13)9-15-10-16-12-5-3-2-4-11(12)15/h2-8,10H,9H2,1H3/q+2
InChIKeyBQHXHRYQVPZFQD-UHFFFAOYSA-N
XLogP1.32
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.32
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

iodanium 3-methyl-1,3-benzothiazol-3-ium
CID 172825458
3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
CID 6453914
bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
CID 139150493
3-(2-bromoethyl)-1,3-benzothiazol-3-ium
CID 10406821
1-benzyl-3-methylimidazol-3-ium chloride
CID 10560335
3-nonyl-1,3-benzothiazol-3-ium
CID 72734630
3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
CID 14360332
3-heptyl-1,3-benzothiazol-3-ium iodide
CID 67728980
3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride
CID 51056952
1-benzyl-3-methylimidazol-3-ium;gold(1+);chloride
CID 25070370
1-benzyl-3-methylimidazol-3-ium hexafluorophosphate
CID 11461285
1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 101387085

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium (CID 177422665) is 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium is C[n+]1ccn(C[n+]2csc3ccccc32)c1.
What is the InChIKey of 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium?
The InChIKey is BQHXHRYQVPZFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-13-6-7-14(8-13)9-15-10-16-12-5-3-2-4-11(12)15/h2-8,10H,9H2,1H3/q+2.
What are the key properties of 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium?
3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium has a molecular weight of 231.32 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 177422665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).