4,5-dihydro-1,3-benzothiazole-2-carbaldehyde

C8H7NOS — CID 156849646

IUPAC4,5-dihydro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2c(s1)C=CCC2
InChIInChI=1S/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h2,4-5H,1,3H2
InChIKeyDSEHUKDSEALPFG-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.91
Rot. Bonds1

About 4,5-dihydro-1,3-benzothiazole-2-carbaldehyde

4,5-dihydro-1,3-benzothiazole-2-carbaldehyde (PubChem CID 156849646) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 4,5-dihydro-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name4,5-dihydro-1,3-benzothiazole-2-carbaldehyde
PubChem CID156849646
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name4,5-dihydro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2c(s1)C=CCC2
InChIInChI=1S/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h2,4-5H,1,3H2
InChIKeyDSEHUKDSEALPFG-UHFFFAOYSA-N
XLogP1.91
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 4,5-dihydro-1,3-benzothiazole-2-carbaldehyde (CID 156849646) is 4,5-dihydro-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 4,5-dihydro-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 4,5-dihydro-1,3-benzothiazole-2-carbaldehyde is O=Cc1nc2c(s1)C=CCC2.
What is the InChIKey of 4,5-dihydro-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is DSEHUKDSEALPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h2,4-5H,1,3H2.
What are the key properties of 4,5-dihydro-1,3-benzothiazole-2-carbaldehyde?
4,5-dihydro-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 165.22 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 156849646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).