1,2-benzothiazine-2-carbaldehyde

C9H7NOS — CID 18929636

IUPAC1,2-benzothiazine-2-carbaldehyde
SMILESO=CN1C=Cc2ccccc2S1
InChIInChI=1S/C9H7NOS/c11-7-10-6-5-8-3-1-2-4-9(8)12-10/h1-7H
InChIKeyGTSJFLRTPNGZIQ-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.14
Rot. Bonds1

About 1,2-benzothiazine-2-carbaldehyde

1,2-benzothiazine-2-carbaldehyde (PubChem CID 18929636) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 1,2-benzothiazine-2-carbaldehyde.

Molecular Properties

Compound Name1,2-benzothiazine-2-carbaldehyde
PubChem CID18929636
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name1,2-benzothiazine-2-carbaldehyde
SMILESO=CN1C=Cc2ccccc2S1
InChIInChI=1S/C9H7NOS/c11-7-10-6-5-8-3-1-2-4-9(8)12-10/h1-7H
InChIKeyGTSJFLRTPNGZIQ-UHFFFAOYSA-N
XLogP2.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazine-2-carbaldehyde?
The IUPAC name of 1,2-benzothiazine-2-carbaldehyde (CID 18929636) is 1,2-benzothiazine-2-carbaldehyde.
What is the SMILES notation for 1,2-benzothiazine-2-carbaldehyde?
The canonical SMILES for 1,2-benzothiazine-2-carbaldehyde is O=CN1C=Cc2ccccc2S1.
What is the InChIKey of 1,2-benzothiazine-2-carbaldehyde?
The InChIKey is GTSJFLRTPNGZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c11-7-10-6-5-8-3-1-2-4-9(8)12-10/h1-7H.
What are the key properties of 1,2-benzothiazine-2-carbaldehyde?
1,2-benzothiazine-2-carbaldehyde has a molecular weight of 177.23 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazine-2-carbaldehyde is sourced from PubChem (CID 18929636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).