2-oxo-3H-1,3-benzothiazole-7-carbaldehyde

C8H5NO2S — CID 10773685

IUPAC2-oxo-3H-1,3-benzothiazole-7-carbaldehyde
SMILESO=Cc1cccc2[nH]c(=O)sc12
InChIInChI=1S/C8H5NO2S/c10-4-5-2-1-3-6-7(5)12-8(11)9-6/h1-4H,(H,9,11)
InChIKeyXJPDCGDZFLTLNM-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.40
Rot. Bonds1

About 2-oxo-3H-1,3-benzothiazole-7-carbaldehyde

2-oxo-3H-1,3-benzothiazole-7-carbaldehyde (PubChem CID 10773685) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-oxo-3H-1,3-benzothiazole-7-carbaldehyde.

Molecular Properties

Compound Name2-oxo-3H-1,3-benzothiazole-7-carbaldehyde
PubChem CID10773685
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name2-oxo-3H-1,3-benzothiazole-7-carbaldehyde
SMILESO=Cc1cccc2[nH]c(=O)sc12
InChIInChI=1S/C8H5NO2S/c10-4-5-2-1-3-6-7(5)12-8(11)9-6/h1-4H,(H,9,11)
InChIKeyXJPDCGDZFLTLNM-UHFFFAOYSA-N
XLogP1.40
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
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 2-oxo-3H-1,3-benzothiazole-7-carbaldehyde?
The IUPAC name of 2-oxo-3H-1,3-benzothiazole-7-carbaldehyde (CID 10773685) is 2-oxo-3H-1,3-benzothiazole-7-carbaldehyde.
What is the SMILES notation for 2-oxo-3H-1,3-benzothiazole-7-carbaldehyde?
The canonical SMILES for 2-oxo-3H-1,3-benzothiazole-7-carbaldehyde is O=Cc1cccc2[nH]c(=O)sc12.
What is the InChIKey of 2-oxo-3H-1,3-benzothiazole-7-carbaldehyde?
The InChIKey is XJPDCGDZFLTLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c10-4-5-2-1-3-6-7(5)12-8(11)9-6/h1-4H,(H,9,11).
What are the key properties of 2-oxo-3H-1,3-benzothiazole-7-carbaldehyde?
2-oxo-3H-1,3-benzothiazole-7-carbaldehyde has a molecular weight of 179.20 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3H-1,3-benzothiazole-7-carbaldehyde is sourced from PubChem (CID 10773685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).