2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C22H19N3O5S — CID 18560210

IUPAC2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(C)c(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C22H19N3O5S/c1-15-10-11-16(2)20(12-15)24-22(26)23(14-17-6-5-7-18(13-17)25(27)28)19-8-3-4-9-21(19)31(24,29)30/h3-13H,14H2,1-2H3
InChIKeyQQALKZQDGPLZIM-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.55
Rot. Bonds4

About 2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 18560210) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID18560210
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(C)c(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C22H19N3O5S/c1-15-10-11-16(2)20(12-15)24-22(26)23(14-17-6-5-7-18(13-17)25(27)28)19-8-3-4-9-21(19)31(24,29)30/h3-13H,14H2,1-2H3
InChIKeyQQALKZQDGPLZIM-UHFFFAOYSA-N
XLogP4.55
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 18560210) is 2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1ccc(C)c(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is QQALKZQDGPLZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-15-10-11-16(2)20(12-15)24-22(26)23(14-17-6-5-7-18(13-17)25(27)28)19-8-3-4-9-21(19)31(24,29)30/h3-13H,14H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 437.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 18560210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).