3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide

C15H16BrNS — CID 172789323

IUPAC3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide
SMILESBr.CC1Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C15H15NS.BrH/c1-12-16(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17-12;/h2-10,12H,11H2,1H3;1H
InChIKeyPINVGXWORRVHNF-UHFFFAOYSA-N
MW322.27 g/mol
LogP4.72
Rot. Bonds2

About 3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide

3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide (PubChem CID 172789323) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is 3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide.

Molecular Properties

Compound Name3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide
PubChem CID172789323
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide
SMILESBr.CC1Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C15H15NS.BrH/c1-12-16(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17-12;/h2-10,12H,11H2,1H3;1H
InChIKeyPINVGXWORRVHNF-UHFFFAOYSA-N
XLogP4.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid
CID 174552873
4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one
CID 177488422
1,3-dibenzyl-2,4,5-trimethyl-2H-imidazole;hydrochloride
CID 141084950
3-benzyl-2H-1,3-benzothiazole;hydrobromide
CID 173117012
1,3-dibenzyl-2-methyl-4,5-diphenyl-2H-imidazole
CID 174979236
1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 92875216
4-benzyl-3-methyl-2,3-dihydro-1H-quinoxaline
CID 75481796
4-ethyl-2,3-diphenyl-2,3-dihydro-1,4-benzothiazine
CID 134916127
3-propyl-2H-1,3-benzothiazole-2-thiol
CID 152670089
1-benzyl-2-methyl-2,3-dihydroindol-4-ol
CID 70918044
3-butyl-2-phenyl-2H-1,3-benzothiazole
CID 162687849
2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
CID 174323194

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide?
The IUPAC name of 3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide (CID 172789323) is 3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide.
What is the SMILES notation for 3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide?
The canonical SMILES for 3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide is Br.CC1Sc2ccccc2N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide?
The InChIKey is PINVGXWORRVHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NS.BrH/c1-12-16(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17-12;/h2-10,12H,11H2,1H3;1H.
What are the key properties of 3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide?
3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide has a molecular weight of 322.27 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide is sourced from PubChem (CID 172789323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).