2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide

C15H11BrFNOS — CID 173117931

IUPAC2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide
SMILESBr.O=CC(c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C15H10FNOS.BrH/c16-11-7-5-10(6-8-11)12(9-18)15-17-13-3-1-2-4-14(13)19-15;/h1-9,12H;1H
InChIKeyOXKDMYKIFUYXHR-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.34
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide

2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide (PubChem CID 173117931) has the molecular formula C15H11BrFNOS and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide
PubChem CID173117931
Molecular FormulaC15H11BrFNOS
Molecular Weight352.23 g/mol
Exact Mass350.97
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide
SMILESBr.O=CC(c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C15H10FNOS.BrH/c16-11-7-5-10(6-8-11)12(9-18)15-17-13-3-1-2-4-14(13)19-15;/h1-9,12H;1H
InChIKeyOXKDMYKIFUYXHR-UHFFFAOYSA-N
XLogP4.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1,3-benzothiazol-2-yl-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5185879
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 8820349
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-methylacetamide
CID 9133988
2-(1,3-benzothiazol-2-yl)-N-hydroxy-2-phenylacetamide
CID 87443913
1,3-benzothiazol-2-yl-(4-methoxyphenyl)methanol
CID 647548
2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 3130488
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469011
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469014
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878
1-(1,3-benzothiazol-2-yl)prop-2-en-1-amine
CID 67137210
[1,3-benzothiazol-2-yl(phenyl)methoxy]-trimethylsilane
CID 13485204

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide (CID 173117931) is 2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide is Br.O=CC(c1ccc(F)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide?
The InChIKey is OXKDMYKIFUYXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNOS.BrH/c16-11-7-5-10(6-8-11)12(9-18)15-17-13-3-1-2-4-14(13)19-15;/h1-9,12H;1H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide?
2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide has a molecular weight of 352.23 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetaldehyde;hydrobromide is sourced from PubChem (CID 173117931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).