5-hydroxy-1,3-benzothiazole-2-carbaldehyde

C8H5NO2S — CID 82409673

IUPAC5-hydroxy-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2cc(O)ccc2s1
InChIInChI=1S/C8H5NO2S/c10-4-8-9-6-3-5(11)1-2-7(6)12-8/h1-4,11H
InChIKeyPVOVZUCXQPNRRF-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.81
Rot. Bonds1

About 5-hydroxy-1,3-benzothiazole-2-carbaldehyde

5-hydroxy-1,3-benzothiazole-2-carbaldehyde (PubChem CID 82409673) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is 5-hydroxy-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-1,3-benzothiazole-2-carbaldehyde
PubChem CID82409673
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name5-hydroxy-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2cc(O)ccc2s1
InChIInChI=1S/C8H5NO2S/c10-4-8-9-6-3-5(11)1-2-7(6)12-8/h1-4,11H
InChIKeyPVOVZUCXQPNRRF-UHFFFAOYSA-N
XLogP1.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 5-hydroxy-1,3-benzothiazole-2-carbaldehyde (CID 82409673) is 5-hydroxy-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 5-hydroxy-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 5-hydroxy-1,3-benzothiazole-2-carbaldehyde is O=Cc1nc2cc(O)ccc2s1.
What is the InChIKey of 5-hydroxy-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is PVOVZUCXQPNRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c10-4-8-9-6-3-5(11)1-2-7(6)12-8/h1-4,11H.
What are the key properties of 5-hydroxy-1,3-benzothiazole-2-carbaldehyde?
5-hydroxy-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 179.20 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 82409673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).