3-(7-bromo-1,3-benzothiazol-2-yl)propanal

C10H8BrNOS — CID 174833428

IUPAC3-(7-bromo-1,3-benzothiazol-2-yl)propanal
SMILESO=CCCc1nc2cccc(Br)c2s1
InChIInChI=1S/C10H8BrNOS/c11-7-3-1-4-8-10(7)14-9(12-8)5-2-6-13/h1,3-4,6H,2,5H2
InChIKeyPXCZZPCKLJHTPM-UHFFFAOYSA-N
MW270.15 g/mol
LogP3.19
Rot. Bonds3

About 3-(7-bromo-1,3-benzothiazol-2-yl)propanal

3-(7-bromo-1,3-benzothiazol-2-yl)propanal (PubChem CID 174833428) has the molecular formula C10H8BrNOS and a molecular weight of 270.15 g/mol. Its IUPAC name is 3-(7-bromo-1,3-benzothiazol-2-yl)propanal.

Molecular Properties

Compound Name3-(7-bromo-1,3-benzothiazol-2-yl)propanal
PubChem CID174833428
Molecular FormulaC10H8BrNOS
Molecular Weight270.15 g/mol
Exact Mass268.95
IUPAC Name3-(7-bromo-1,3-benzothiazol-2-yl)propanal
SMILESO=CCCc1nc2cccc(Br)c2s1
InChIInChI=1S/C10H8BrNOS/c11-7-3-1-4-8-10(7)14-9(12-8)5-2-6-13/h1,3-4,6H,2,5H2
InChIKeyPXCZZPCKLJHTPM-UHFFFAOYSA-N
XLogP3.19
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal
CID 121277459
2-butyl-7-fluoro-1,3-benzothiazole
CID 175941310
7-bromo-1,2,3-benzothiadiazole
CID 66760521
7-bromo-2-chloro-1,3-benzothiazole;7-bromo-N-methyl-1,3-benzothiazol-2-amine
CID 157181305
2-pentyl-1,3-benzothiazole-7-carboxylic acid
CID 138602299
2-bromo-1,3-benzothiazol-7-ol
CID 91798978
4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 162074796
1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-pyridinyl)butan-1-ol
CID 121457781
7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130805674
7-fluoro-1,3-benzothiazole-2-carbaldehyde
CID 82408642
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
CID 79819003

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1,3-benzothiazol-2-yl)propanal?
The IUPAC name of 3-(7-bromo-1,3-benzothiazol-2-yl)propanal (CID 174833428) is 3-(7-bromo-1,3-benzothiazol-2-yl)propanal.
What is the SMILES notation for 3-(7-bromo-1,3-benzothiazol-2-yl)propanal?
The canonical SMILES for 3-(7-bromo-1,3-benzothiazol-2-yl)propanal is O=CCCc1nc2cccc(Br)c2s1.
What is the InChIKey of 3-(7-bromo-1,3-benzothiazol-2-yl)propanal?
The InChIKey is PXCZZPCKLJHTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNOS/c11-7-3-1-4-8-10(7)14-9(12-8)5-2-6-13/h1,3-4,6H,2,5H2.
What are the key properties of 3-(7-bromo-1,3-benzothiazol-2-yl)propanal?
3-(7-bromo-1,3-benzothiazol-2-yl)propanal has a molecular weight of 270.15 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1,3-benzothiazol-2-yl)propanal is sourced from PubChem (CID 174833428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).