3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

C15H11N3OS — CID 70598113

IUPAC3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESC=CCn1cc2c(c(C#N)c1=O)Nc1ccccc1S2
InChIInChI=1S/C15H11N3OS/c1-2-7-18-9-13-14(10(8-16)15(18)19)17-11-5-3-4-6-12(11)20-13/h2-6,9,17H,1,7H2
InChIKeyOMYIDQAOTFYLSS-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.11
Rot. Bonds2

About 3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (PubChem CID 70598113) has the molecular formula C15H11N3OS and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
PubChem CID70598113
Molecular FormulaC15H11N3OS
Molecular Weight281.34 g/mol
Exact Mass281.06
IUPAC Name3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESC=CCn1cc2c(c(C#N)c1=O)Nc1ccccc1S2
InChIInChI=1S/C15H11N3OS/c1-2-7-18-9-13-14(10(8-16)15(18)19)17-11-5-3-4-6-12(11)20-13/h2-6,9,17H,1,7H2
InChIKeyOMYIDQAOTFYLSS-UHFFFAOYSA-N
XLogP3.11
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The IUPAC name of 3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (CID 70598113) is 3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.
What is the SMILES notation for 3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The canonical SMILES for 3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is C=CCn1cc2c(c(C#N)c1=O)Nc1ccccc1S2.
What is the InChIKey of 3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The InChIKey is OMYIDQAOTFYLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS/c1-2-7-18-9-13-14(10(8-16)15(18)19)17-11-5-3-4-6-12(11)20-13/h2-6,9,17H,1,7H2.
What are the key properties of 3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile has a molecular weight of 281.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is sourced from PubChem (CID 70598113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).