2-(1,3-benzothiazol-7-yl)acetaldehyde

C9H7NOS — CID 83874739

IUPAC2-(1,3-benzothiazol-7-yl)acetaldehyde
SMILESO=CCc1cccc2ncsc12
InChIInChI=1S/C9H7NOS/c11-5-4-7-2-1-3-8-9(7)12-6-10-8/h1-3,5-6H,4H2
InChIKeyTWRCHCILZQILHV-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.04
Rot. Bonds2

About 2-(1,3-benzothiazol-7-yl)acetaldehyde

2-(1,3-benzothiazol-7-yl)acetaldehyde (PubChem CID 83874739) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-7-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,3-benzothiazol-7-yl)acetaldehyde
PubChem CID83874739
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name2-(1,3-benzothiazol-7-yl)acetaldehyde
SMILESO=CCc1cccc2ncsc12
InChIInChI=1S/C9H7NOS/c11-5-4-7-2-1-3-8-9(7)12-6-10-8/h1-3,5-6H,4H2
InChIKeyTWRCHCILZQILHV-UHFFFAOYSA-N
XLogP2.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.04
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

1-(1,3-Benzothiazol-6-yl)ethan-1-one
CID 10821187
1,3-Benzothiazole-5-carbaldehyde
CID 21873718
2-Methylbenzo[d]thiazole-5-carbaldehyde
CID 2308820
1,3-Benzothiazole-6-carbaldehyde
CID 15089709
1,3-Benzothiazole-7-carbaldehyde
CID 45116784
2-Methoxy-1,3-benzothiazole-7-carbaldehyde
CID 10845453
7-Methylbenzo[d]thiazole
CID 15655022
1-(1,3-Benzothiazol-5-yl)propan-2-one
CID 82491023
2-Fluoro-1,3-benzothiazole-6-carbaldehyde
CID 20265314
7-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzothiazole
CID 22625182
7-(Trifluoromethyl)benzo[d]thiazole
CID 23323202
4-Fluoro-1,3-benzothiazole-5-carbaldehyde
CID 146371321

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-7-yl)acetaldehyde?
The IUPAC name of 2-(1,3-benzothiazol-7-yl)acetaldehyde (CID 83874739) is 2-(1,3-benzothiazol-7-yl)acetaldehyde.
What is the SMILES notation for 2-(1,3-benzothiazol-7-yl)acetaldehyde?
The canonical SMILES for 2-(1,3-benzothiazol-7-yl)acetaldehyde is O=CCc1cccc2ncsc12.
What is the InChIKey of 2-(1,3-benzothiazol-7-yl)acetaldehyde?
The InChIKey is TWRCHCILZQILHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c11-5-4-7-2-1-3-8-9(7)12-6-10-8/h1-3,5-6H,4H2.
What are the key properties of 2-(1,3-benzothiazol-7-yl)acetaldehyde?
2-(1,3-benzothiazol-7-yl)acetaldehyde has a molecular weight of 177.23 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-7-yl)acetaldehyde is sourced from PubChem (CID 83874739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).