2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C14H12N2O3S — CID 53009777

IUPAC2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccccc1N1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C14H12N2O3S/c1-10-6-2-4-8-12(10)16-14(17)15-11-7-3-5-9-13(11)20(16,18)19/h2-9H,1H3,(H,15,17)
InChIKeyBKFVWIWMAHPDOO-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.74
Rot. Bonds1

About 2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 53009777) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID53009777
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccccc1N1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C14H12N2O3S/c1-10-6-2-4-8-12(10)16-14(17)15-11-7-3-5-9-13(11)20(16,18)19/h2-9H,1H3,(H,15,17)
InChIKeyBKFVWIWMAHPDOO-UHFFFAOYSA-N
XLogP2.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 53009777) is 2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is Cc1ccccc1N1C(=O)Nc2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is BKFVWIWMAHPDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-10-6-2-4-8-12(10)16-14(17)15-11-7-3-5-9-13(11)20(16,18)19/h2-9H,1H3,(H,15,17).
What are the key properties of 2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 288.33 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 53009777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).