5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine

C12H14N2O3S — CID 58429745

IUPAC5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
SMILESCOC/C=C/c1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C12H14N2O3S/c1-17-7-3-6-9-4-2-5-10-8-18(15,16)14-12(13)11(9)10/h2-6H,7-8H2,1H3,(H2,13,14)/b6-3+
InChIKeyPSWBVSKNHPQZNI-ZZXKWVIFSA-N
MW266.32 g/mol
LogP0.89
Rot. Bonds3

About 5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine

5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine (PubChem CID 58429745) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine.

Molecular Properties

Compound Name5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
PubChem CID58429745
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
SMILESCOC/C=C/c1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C12H14N2O3S/c1-17-7-3-6-9-4-2-5-10-8-18(15,16)14-12(13)11(9)10/h2-6H,7-8H2,1H3,(H2,13,14)/b6-3+
InChIKeyPSWBVSKNHPQZNI-ZZXKWVIFSA-N
XLogP0.89
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The IUPAC name of 5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine (CID 58429745) is 5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine.
What is the SMILES notation for 5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The canonical SMILES for 5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine is COC/C=C/c1cccc2c1C(N)=NS(=O)(=O)C2.
What is the InChIKey of 5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The InChIKey is PSWBVSKNHPQZNI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-17-7-3-6-9-4-2-5-10-8-18(15,16)14-12(13)11(9)10/h2-6H,7-8H2,1H3,(H2,13,14)/b6-3+.
What are the key properties of 5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine has a molecular weight of 266.32 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine is sourced from PubChem (CID 58429745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).