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

C12H7N3O3S — CID 23341982

IUPAC3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)S(=O)(=O)c1ccccc1N2
InChIInChI=1S/C12H7N3O3S/c13-5-7-11-10(6-14-12(7)16)19(17,18)9-4-2-1-3-8(9)15-11/h1-4,6,15H,(H,14,16)
InChIKeyHZFNNWTZDUQZCV-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.14
Rot. Bonds

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

3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (PubChem CID 23341982) has the molecular formula C12H7N3O3S and a molecular weight of 273.27 g/mol. Its IUPAC name is 3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
PubChem CID23341982
Molecular FormulaC12H7N3O3S
Molecular Weight273.27 g/mol
Exact Mass273.02
IUPAC Name3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)S(=O)(=O)c1ccccc1N2
InChIInChI=1S/C12H7N3O3S/c13-5-7-11-10(6-14-12(7)16)19(17,18)9-4-2-1-3-8(9)15-11/h1-4,6,15H,(H,14,16)
InChIKeyHZFNNWTZDUQZCV-UHFFFAOYSA-N
XLogP1.14
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The IUPAC name of 3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (CID 23341982) is 3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.
What is the SMILES notation for 3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The canonical SMILES for 3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is N#Cc1c2c(c[nH]c1=O)S(=O)(=O)c1ccccc1N2.
What is the InChIKey of 3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The InChIKey is HZFNNWTZDUQZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S/c13-5-7-11-10(6-14-12(7)16)19(17,18)9-4-2-1-3-8(9)15-11/h1-4,6,15H,(H,14,16).
What are the key properties of 3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile has a molecular weight of 273.27 g/mol, XLogP of 1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,10-trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is sourced from PubChem (CID 23341982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).