5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile

C13H12N2O2S — CID 53337258

IUPAC5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile
SMILESN#CC1=C2CCCCN2c2ccccc2S1(=O)=O
InChIInChI=1S/C13H12N2O2S/c14-9-13-11-6-3-4-8-15(11)10-5-1-2-7-12(10)18(13,16)17/h1-2,5,7H,3-4,6,8H2
InChIKeyCSOCVJKGVORYMX-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.20
Rot. Bonds

About 5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile

5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile (PubChem CID 53337258) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile.

Molecular Properties

Compound Name5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile
PubChem CID53337258
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile
SMILESN#CC1=C2CCCCN2c2ccccc2S1(=O)=O
InChIInChI=1S/C13H12N2O2S/c14-9-13-11-6-3-4-8-15(11)10-5-1-2-7-12(10)18(13,16)17/h1-2,5,7H,3-4,6,8H2
InChIKeyCSOCVJKGVORYMX-UHFFFAOYSA-N
XLogP2.20
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile?
The IUPAC name of 5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile (CID 53337258) is 5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile.
What is the SMILES notation for 5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile?
The canonical SMILES for 5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile is N#CC1=C2CCCCN2c2ccccc2S1(=O)=O.
What is the InChIKey of 5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile?
The InChIKey is CSOCVJKGVORYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c14-9-13-11-6-3-4-8-15(11)10-5-1-2-7-12(10)18(13,16)17/h1-2,5,7H,3-4,6,8H2.
What are the key properties of 5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile?
5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile has a molecular weight of 260.32 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile is sourced from PubChem (CID 53337258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).