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

C13H11ClN2O2S — CID 53337264

IUPAC3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile
SMILESN#CC1=C2CCCCN2c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C13H11ClN2O2S/c14-9-4-5-11-12(7-9)19(17,18)13(8-15)10-3-1-2-6-16(10)11/h4-5,7H,1-3,6H2
InChIKeyZQWMSRWKIWGCES-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.85
Rot. Bonds

About 3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile

3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile (PubChem CID 53337264) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile
PubChem CID53337264
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile
SMILESN#CC1=C2CCCCN2c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C13H11ClN2O2S/c14-9-4-5-11-12(7-9)19(17,18)13(8-15)10-3-1-2-6-16(10)11/h4-5,7H,1-3,6H2
InChIKeyZQWMSRWKIWGCES-UHFFFAOYSA-N
XLogP2.85
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile?
The IUPAC name of 3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile (CID 53337264) is 3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile.
What is the SMILES notation for 3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile?
The canonical SMILES for 3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile is N#CC1=C2CCCCN2c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile?
The InChIKey is ZQWMSRWKIWGCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-9-4-5-11-12(7-9)19(17,18)13(8-15)10-3-1-2-6-16(10)11/h4-5,7H,1-3,6H2.
What are the key properties of 3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile?
3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile has a molecular weight of 294.76 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile is sourced from PubChem (CID 53337264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).