7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

C12H6ClN3OS — CID 23342016

IUPAC7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1ccc(Cl)cc1N2
InChIInChI=1S/C12H6ClN3OS/c13-6-1-2-9-8(3-6)16-11-7(4-14)12(17)15-5-10(11)18-9/h1-3,5,16H,(H,15,17)
InChIKeyFVYVSRNJVJCWDT-UHFFFAOYSA-N
MW275.72 g/mol
LogP3.11
Rot. Bonds

About 7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (PubChem CID 23342016) has the molecular formula C12H6ClN3OS and a molecular weight of 275.72 g/mol. Its IUPAC name is 7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
PubChem CID23342016
Molecular FormulaC12H6ClN3OS
Molecular Weight275.72 g/mol
Exact Mass274.99
IUPAC Name7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1ccc(Cl)cc1N2
InChIInChI=1S/C12H6ClN3OS/c13-6-1-2-9-8(3-6)16-11-7(4-14)12(17)15-5-10(11)18-9/h1-3,5,16H,(H,15,17)
InChIKeyFVYVSRNJVJCWDT-UHFFFAOYSA-N
XLogP3.11
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The IUPAC name of 7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (CID 23342016) is 7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.
What is the SMILES notation for 7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The canonical SMILES for 7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is N#Cc1c2c(c[nH]c1=O)Sc1ccc(Cl)cc1N2.
What is the InChIKey of 7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The InChIKey is FVYVSRNJVJCWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3OS/c13-6-1-2-9-8(3-6)16-11-7(4-14)12(17)15-5-10(11)18-9/h1-3,5,16H,(H,15,17).
What are the key properties of 7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile has a molecular weight of 275.72 g/mol, XLogP of 3.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is sourced from PubChem (CID 23342016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).