2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one

C14H12N2O2S — CID 132570318

IUPAC2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C14H12N2O2S/c1-18-11-8-6-10(7-9-11)16-14(17)15-12-4-2-3-5-13(12)19-16/h2-9H,1H3,(H,15,17)
InChIKeyNVBFHVZDQXHOPT-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.75
Rot. Bonds2

About 2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one

2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one (PubChem CID 132570318) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one
PubChem CID132570318
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C14H12N2O2S/c1-18-11-8-6-10(7-9-11)16-14(17)15-12-4-2-3-5-13(12)19-16/h2-9H,1H3,(H,15,17)
InChIKeyNVBFHVZDQXHOPT-UHFFFAOYSA-N
XLogP3.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one (CID 132570318) is 2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one is COc1ccc(N2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one?
The InChIKey is NVBFHVZDQXHOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-18-11-8-6-10(7-9-11)16-14(17)15-12-4-2-3-5-13(12)19-16/h2-9H,1H3,(H,15,17).
What are the key properties of 2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one?
2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one has a molecular weight of 272.33 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4H-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 132570318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).