2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine

C11H12N2O2S — CID 58429386

IUPAC2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine
SMILESC=C(C)c1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C11H12N2O2S/c1-7(2)9-5-3-4-8-6-16(14,15)13-11(12)10(8)9/h3-5H,1,6H2,2H3,(H2,12,13)
InChIKeyMGOVISHXSQNRCB-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.27
Rot. Bonds1

About 2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine

2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine (PubChem CID 58429386) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine.

Molecular Properties

Compound Name2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine
PubChem CID58429386
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine
SMILESC=C(C)c1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C11H12N2O2S/c1-7(2)9-5-3-4-8-6-16(14,15)13-11(12)10(8)9/h3-5H,1,6H2,2H3,(H2,12,13)
InChIKeyMGOVISHXSQNRCB-UHFFFAOYSA-N
XLogP1.27
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine?
The IUPAC name of 2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine (CID 58429386) is 2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine.
What is the SMILES notation for 2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine?
The canonical SMILES for 2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine is C=C(C)c1cccc2c1C(N)=NS(=O)(=O)C2.
What is the InChIKey of 2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine?
The InChIKey is MGOVISHXSQNRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7(2)9-5-3-4-8-6-16(14,15)13-11(12)10(8)9/h3-5H,1,6H2,2H3,(H2,12,13).
What are the key properties of 2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine?
2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine has a molecular weight of 236.30 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine is sourced from PubChem (CID 58429386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).