1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile

C15H12N2O2S — CID 15959326

IUPAC1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESN#CC1C(c2ccccc2)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C15H12N2O2S/c16-10-14-15(11-6-2-1-3-7-11)17-12-8-4-5-9-13(12)20(14,18)19/h1-9,14-15,17H
InChIKeyRZMCWZGUCMAUDS-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.52
Rot. Bonds1

About 1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile

1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 15959326) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID15959326
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESN#CC1C(c2ccccc2)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C15H12N2O2S/c16-10-14-15(11-6-2-1-3-7-11)17-12-8-4-5-9-13(12)20(14,18)19/h1-9,14-15,17H
InChIKeyRZMCWZGUCMAUDS-UHFFFAOYSA-N
XLogP2.52
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (CID 15959326) is 1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is N#CC1C(c2ccccc2)Nc2ccccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is RZMCWZGUCMAUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c16-10-14-15(11-6-2-1-3-7-11)17-12-8-4-5-9-13(12)20(14,18)19/h1-9,14-15,17H.
What are the key properties of 1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 284.34 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-phenyl-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 15959326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).