3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde

C17H15NO2S — CID 174638442

IUPAC3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde
SMILESCC(=O)N1C(C=O)c2ccccc2SC1c1ccccc1
InChIInChI=1S/C17H15NO2S/c1-12(20)18-15(11-19)14-9-5-6-10-16(14)21-17(18)13-7-3-2-4-8-13/h2-11,15,17H,1H3
InChIKeyLINKJMJPKGEYFT-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.58
Rot. Bonds2

About 3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde

3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde (PubChem CID 174638442) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde.

Molecular Properties

Compound Name3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde
PubChem CID174638442
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde
SMILESCC(=O)N1C(C=O)c2ccccc2SC1c1ccccc1
InChIInChI=1S/C17H15NO2S/c1-12(20)18-15(11-19)14-9-5-6-10-16(14)21-17(18)13-7-3-2-4-8-13/h2-11,15,17H,1H3
InChIKeyLINKJMJPKGEYFT-UHFFFAOYSA-N
XLogP3.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.58
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 3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde?
The IUPAC name of 3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde (CID 174638442) is 3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde.
What is the SMILES notation for 3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde?
The canonical SMILES for 3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde is CC(=O)N1C(C=O)c2ccccc2SC1c1ccccc1.
What is the InChIKey of 3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde?
The InChIKey is LINKJMJPKGEYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-12(20)18-15(11-19)14-9-5-6-10-16(14)21-17(18)13-7-3-2-4-8-13/h2-11,15,17H,1H3.
What are the key properties of 3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde?
3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde has a molecular weight of 297.38 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde is sourced from PubChem (CID 174638442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).