7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine

C13H9FN2O2S2 — CID 2349012

IUPAC7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2)Sc2ccc(F)cc21
InChIInChI=1S/C13H9FN2O2S2/c14-9-6-7-11-12(8-9)20(17,18)16-13(19-11)15-10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChIKeyBZXLOYRFGDBUGS-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.09
Rot. Bonds1

About 7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine

7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine (PubChem CID 2349012) has the molecular formula C13H9FN2O2S2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine.

Molecular Properties

Compound Name7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine
PubChem CID2349012
Molecular FormulaC13H9FN2O2S2
Molecular Weight308.36 g/mol
Exact Mass308.01
IUPAC Name7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2)Sc2ccc(F)cc21
InChIInChI=1S/C13H9FN2O2S2/c14-9-6-7-11-12(8-9)20(17,18)16-13(19-11)15-10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChIKeyBZXLOYRFGDBUGS-UHFFFAOYSA-N
XLogP3.09
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine?
The IUPAC name of 7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine (CID 2349012) is 7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine.
What is the SMILES notation for 7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine?
The canonical SMILES for 7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine is O=S1(=O)N=C(Nc2ccccc2)Sc2ccc(F)cc21.
What is the InChIKey of 7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine?
The InChIKey is BZXLOYRFGDBUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2S2/c14-9-6-7-11-12(8-9)20(17,18)16-13(19-11)15-10-4-2-1-3-5-10/h1-8H,(H,15,16).
What are the key properties of 7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine?
7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine has a molecular weight of 308.36 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,1-dioxo-N-phenyl-1lambda6,4,2-benzodithiazin-3-amine is sourced from PubChem (CID 2349012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).