4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one

C17H16N2O3S — CID 51359667

IUPAC4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one
SMILESC=CCN1C(=O)N(Cc2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H16N2O3S/c1-2-12-19-17(20)18(13-14-8-4-3-5-9-14)15-10-6-7-11-16(15)23(19,21)22/h2-11H,1,12-13H2
InChIKeyFRAUEHZLRCMOSX-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.00
Rot. Bonds4

About 4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one

4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 51359667) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one
PubChem CID51359667
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one
SMILESC=CCN1C(=O)N(Cc2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H16N2O3S/c1-2-12-19-17(20)18(13-14-8-4-3-5-9-14)15-10-6-7-11-16(15)23(19,21)22/h2-11H,1,12-13H2
InChIKeyFRAUEHZLRCMOSX-UHFFFAOYSA-N
XLogP3.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one (CID 51359667) is 4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one is C=CCN1C(=O)N(Cc2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is FRAUEHZLRCMOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-12-19-17(20)18(13-14-8-4-3-5-9-14)15-10-6-7-11-16(15)23(19,21)22/h2-11H,1,12-13H2.
What are the key properties of 4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one?
4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 328.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,1-dioxo-2-prop-2-enyl-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 51359667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).