2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C24H20N4O4S2 — CID 95921449

IUPAC2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCSc1ccc(-c2noc(CN3C(=O)N(c4ccccc4C)S(=O)(=O)c4ccccc43)n2)cc1
InChIInChI=1S/C24H20N4O4S2/c1-16-7-3-4-8-19(16)28-24(29)27(20-9-5-6-10-21(20)34(28,30)31)15-22-25-23(26-32-22)17-11-13-18(33-2)14-12-17/h3-14H,15H2,1-2H3
InChIKeyKKKCHADJUJOBEF-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.10
Rot. Bonds5

About 2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 95921449) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID95921449
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC Name2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCSc1ccc(-c2noc(CN3C(=O)N(c4ccccc4C)S(=O)(=O)c4ccccc43)n2)cc1
InChIInChI=1S/C24H20N4O4S2/c1-16-7-3-4-8-19(16)28-24(29)27(20-9-5-6-10-21(20)34(28,30)31)15-22-25-23(26-32-22)17-11-13-18(33-2)14-12-17/h3-14H,15H2,1-2H3
InChIKeyKKKCHADJUJOBEF-UHFFFAOYSA-N
XLogP5.10
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921899
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921477
1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 95917528
3-(4-methylsulfanylphenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 46859002
6-methyl-3-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 95921537
2-(4-methylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2151531
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077354
4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850272
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 24687028
4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589323

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 95921449) is 2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CSc1ccc(-c2noc(CN3C(=O)N(c4ccccc4C)S(=O)(=O)c4ccccc43)n2)cc1.
What is the InChIKey of 2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is KKKCHADJUJOBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-16-7-3-4-8-19(16)28-24(29)27(20-9-5-6-10-21(20)34(28,30)31)15-22-25-23(26-32-22)17-11-13-18(33-2)14-12-17/h3-14H,15H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 492.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 95921449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).