3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

C12H7N3O2S — CID 23342011

IUPAC3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)S(=O)c1ccccc1N2
InChIInChI=1S/C12H7N3O2S/c13-5-7-11-10(6-14-12(7)16)18(17)9-4-2-1-3-8(9)15-11/h1-4,6,15H,(H,14,16)
InChIKeyPPLWUMWPXQFSGS-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.47
Rot. Bonds

About 3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (PubChem CID 23342011) has the molecular formula C12H7N3O2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
PubChem CID23342011
Molecular FormulaC12H7N3O2S
Molecular Weight257.27 g/mol
Exact Mass257.03
IUPAC Name3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)S(=O)c1ccccc1N2
InChIInChI=1S/C12H7N3O2S/c13-5-7-11-10(6-14-12(7)16)18(17)9-4-2-1-3-8(9)15-11/h1-4,6,15H,(H,14,16)
InChIKeyPPLWUMWPXQFSGS-UHFFFAOYSA-N
XLogP1.47
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The IUPAC name of 3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (CID 23342011) is 3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.
What is the SMILES notation for 3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The canonical SMILES for 3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is N#Cc1c2c(c[nH]c1=O)S(=O)c1ccccc1N2.
What is the InChIKey of 3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The InChIKey is PPLWUMWPXQFSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S/c13-5-7-11-10(6-14-12(7)16)18(17)9-4-2-1-3-8(9)15-11/h1-4,6,15H,(H,14,16).
What are the key properties of 3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile has a molecular weight of 257.27 g/mol, XLogP of 1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is sourced from PubChem (CID 23342011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).