1,3-benzothiazole-7-carbaldehyde

C8H5NOS — CID 45116784

IUPAC1,3-benzothiazole-7-carbaldehyde
SMILESO=Cc1cccc2ncsc12
InChIInChI=1S/C8H5NOS/c10-4-6-2-1-3-7-8(6)11-5-9-7/h1-5H
InChIKeyGRXZDXCWBKCRMW-UHFFFAOYSA-N
MW163.20 g/mol
LogP2.11
Rot. Bonds1

About 1,3-benzothiazole-7-carbaldehyde

1,3-benzothiazole-7-carbaldehyde (PubChem CID 45116784) has the molecular formula C8H5NOS and a molecular weight of 163.20 g/mol. Its IUPAC name is 1,3-benzothiazole-7-carbaldehyde.

Molecular Properties

Compound Name1,3-benzothiazole-7-carbaldehyde
PubChem CID45116784
Molecular FormulaC8H5NOS
Molecular Weight163.20 g/mol
Exact Mass163.01
IUPAC Name1,3-benzothiazole-7-carbaldehyde
SMILESO=Cc1cccc2ncsc12
InChIInChI=1S/C8H5NOS/c10-4-6-2-1-3-7-8(6)11-5-9-7/h1-5H
InChIKeyGRXZDXCWBKCRMW-UHFFFAOYSA-N
XLogP2.11
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 52.11
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 1,3-benzothiazole-7-carbaldehyde?
The IUPAC name of 1,3-benzothiazole-7-carbaldehyde (CID 45116784) is 1,3-benzothiazole-7-carbaldehyde.
What is the SMILES notation for 1,3-benzothiazole-7-carbaldehyde?
The canonical SMILES for 1,3-benzothiazole-7-carbaldehyde is O=Cc1cccc2ncsc12.
What is the InChIKey of 1,3-benzothiazole-7-carbaldehyde?
The InChIKey is GRXZDXCWBKCRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS/c10-4-6-2-1-3-7-8(6)11-5-9-7/h1-5H.
What are the key properties of 1,3-benzothiazole-7-carbaldehyde?
1,3-benzothiazole-7-carbaldehyde has a molecular weight of 163.20 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-7-carbaldehyde is sourced from PubChem (CID 45116784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).