2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C19H20N2O5S — CID 154854273

IUPAC2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESC=C(C)CN1C(=O)N(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20N2O5S/c1-13(2)12-20-15-7-5-6-8-18(15)27(23,24)21(19(20)22)14-9-10-16(25-3)17(11-14)26-4/h5-11H,1,12H2,2-4H3
InChIKeyKTSZAWVSIVGPIY-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.42
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 154854273) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID154854273
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESC=C(C)CN1C(=O)N(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20N2O5S/c1-13(2)12-20-15-7-5-6-8-18(15)27(23,24)21(19(20)22)14-9-10-16(25-3)17(11-14)26-4/h5-11H,1,12H2,2-4H3
InChIKeyKTSZAWVSIVGPIY-UHFFFAOYSA-N
XLogP3.42
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 154854273) is 2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is C=C(C)CN1C(=O)N(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is KTSZAWVSIVGPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13(2)12-20-15-7-5-6-8-18(15)27(23,24)21(19(20)22)14-9-10-16(25-3)17(11-14)26-4/h5-11H,1,12H2,2-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 388.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 154854273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).