3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide

C15H14BrNS — CID 12792846

IUPAC3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide
SMILESCc1sc2ccccc2[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C15H14NS.BrH/c1-12-16(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17-12;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyOJQNMYBWPLSWJX-UHFFFAOYSA-M
MW320.25 g/mol
LogP0.55
Rot. Bonds2

About 3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide

3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide (PubChem CID 12792846) has the molecular formula C15H14BrNS and a molecular weight of 320.25 g/mol. Its IUPAC name is 3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide.

Molecular Properties

Compound Name3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide
PubChem CID12792846
Molecular FormulaC15H14BrNS
Molecular Weight320.25 g/mol
Exact Mass319.00
IUPAC Name3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide
SMILESCc1sc2ccccc2[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C15H14NS.BrH/c1-12-16(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17-12;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyOJQNMYBWPLSWJX-UHFFFAOYSA-M
XLogP0.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide?
The IUPAC name of 3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide (CID 12792846) is 3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide.
What is the SMILES notation for 3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide?
The canonical SMILES for 3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide is Cc1sc2ccccc2[n+]1Cc1ccccc1.[Br-].
What is the InChIKey of 3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide?
The InChIKey is OJQNMYBWPLSWJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14NS.BrH/c1-12-16(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17-12;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide?
3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide has a molecular weight of 320.25 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-1,3-benzothiazol-3-ium bromide is sourced from PubChem (CID 12792846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).