2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide

C16H14BrNOS — CID 12539171

IUPAC2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide
SMILESCc1sc2ccccc2[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C16H14NOS.BrH/c1-12-17(14-9-5-6-10-16(14)19-12)11-15(18)13-7-3-2-4-8-13;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyUBZUGODTEUOBAO-UHFFFAOYSA-M
MW348.27 g/mol
LogP0.38
Rot. Bonds3

About 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide

2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide (PubChem CID 12539171) has the molecular formula C16H14BrNOS and a molecular weight of 348.27 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide
PubChem CID12539171
Molecular FormulaC16H14BrNOS
Molecular Weight348.27 g/mol
Exact Mass347.00
IUPAC Name2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide
SMILESCc1sc2ccccc2[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C16H14NOS.BrH/c1-12-17(14-9-5-6-10-16(14)19-12)11-15(18)13-7-3-2-4-8-13;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyUBZUGODTEUOBAO-UHFFFAOYSA-M
XLogP0.38
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 50.38
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

2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one
CID 2435387
2-[1-(3-Methylbenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430023
2-[1-(3-Fluorobenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430047
2-(Benzothiazol-2-ylsulfanyl)-1-phenyl-ethanone
CID 264060
2-Benzoylbenzothiazole
CID 318178
2-Methyl-benzothiazole-6-carboxylic acid (4-acetyl-phenyl)-amide
CID 1085966
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-N-methylbenzamide
CID 16316743
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-difluoro-N-methylbenzamide
CID 16320216
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethylbenzamide
CID 24236869
1-(2-Methyl-6-benzothiazolyl)-3-(N-benzyl-4-piperidinyl)propan-1-one
CID 192441

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide (CID 12539171) is 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide is Cc1sc2ccccc2[n+]1CC(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide?
The InChIKey is UBZUGODTEUOBAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14NOS.BrH/c1-12-17(14-9-5-6-10-16(14)19-12)11-15(18)13-7-3-2-4-8-13;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide?
2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide has a molecular weight of 348.27 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)-1-phenylethanone bromide is sourced from PubChem (CID 12539171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).