4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H18N2O3S2 — CID 22589323

IUPAC4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCSc1cccc(N2C(=O)N(Cc3ccccc3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H18N2O3S2/c1-27-18-11-7-10-17(14-18)23-21(24)22(15-16-8-3-2-4-9-16)19-12-5-6-13-20(19)28(23,25)26/h2-14H,15H2,1H3
InChIKeyDXGJFJPIJDFGAJ-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.74
Rot. Bonds4

About 4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 22589323) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID22589323
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCSc1cccc(N2C(=O)N(Cc3ccccc3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H18N2O3S2/c1-27-18-11-7-10-17(14-18)23-21(24)22(15-16-8-3-2-4-9-16)19-12-5-6-13-20(19)28(23,25)26/h2-14H,15H2,1H3
InChIKeyDXGJFJPIJDFGAJ-UHFFFAOYSA-N
XLogP4.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 22589323) is 4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CSc1cccc(N2C(=O)N(Cc3ccccc3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is DXGJFJPIJDFGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-27-18-11-7-10-17(14-18)23-21(24)22(15-16-8-3-2-4-9-16)19-12-5-6-13-20(19)28(23,25)26/h2-14H,15H2,1H3.
What are the key properties of 4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 410.52 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 22589323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).