methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate

C24H22N2O6S2 — CID 16876034

IUPACmethyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(c3cccc(SC)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C24H22N2O6S2/c1-31-21-12-11-16(23(27)32-2)13-17(21)15-25-20-9-4-5-10-22(20)34(29,30)26(24(25)28)18-7-6-8-19(14-18)33-3/h4-14H,15H2,1-3H3
InChIKeyRQIAUJYYASVQFO-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.54
Rot. Bonds6

About methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate

methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate (PubChem CID 16876034) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate
PubChem CID16876034
Molecular FormulaC24H22N2O6S2
Molecular Weight498.58 g/mol
Exact Mass498.09
IUPAC Namemethyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C(=O)N(c3cccc(SC)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C24H22N2O6S2/c1-31-21-12-11-16(23(27)32-2)13-17(21)15-25-20-9-4-5-10-22(20)34(29,30)26(24(25)28)18-7-6-8-19(14-18)33-3/h4-14H,15H2,1-3H3
InChIKeyRQIAUJYYASVQFO-UHFFFAOYSA-N
XLogP4.54
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate with MolForge

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Related Compounds

Methyl 3-[[2-(4-acetylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 16033742
2-(3,5-dimethylphenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033787
methyl 3-((2-(3-fluoro-4-methylphenyl)-1,1-dioxido-3-oxo-2H-benzo[e][1,2,4]thiadiazin-4(3H)-yl)methyl)-4-methoxybenzoate
CID 16813719
methyl 2-{[2-(2,5-difluorophenyl)-1,1-dioxido-3-oxo-2,3-dihydro-4H-1,2,4-benzothiadiazin-4-yl]methyl}-4-methoxybenzoate
CID 16876027
methyl 3-{[2-(4-fluorobenzyl)-1,1-dioxido-3-oxo-2,3-dihydro-4H-1,2,4-benzothiadiazin-4-yl]methyl}-4-methoxybenzoate
CID 46369358
methyl 3-{[2-(4-fluorophenyl)-1,1-dioxido-3-oxo-2,3-dihydro-4H-1,2,4-benzothiadiazin-4-yl]methyl}-4-methoxybenzoate
CID 22589127
methyl 3-[(1,1-dioxido-4H-1,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate
CID 16800396
methyl 3-(((4-butyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio)methyl)-4-methoxybenzoate
CID 16956410
methyl 4-methoxy-3-((2-(4-methoxybenzyl)-1,1-dioxido-3-oxo-2H-benzo[e][1,2,4]thiadiazin-4(3H)-yl)methyl)benzoate
CID 18591178
methyl 4-methoxy-3-{[3-[3-(methylsulfanyl)phenyl]-2,5,5-trioxohexahydro-5lambda~6~-thieno[3,4-d]imidazol-1(2H)-yl]methyl}benzoate
CID 18591426
methyl 2-((1,1-dioxido-3-oxo-2-(m-tolyl)-2H-benzo[e][1,2,4]thiadiazin-4(3H)-yl)methyl)-4-methoxybenzoate
CID 18591436
methyl 2-((2-(2-ethylphenyl)-1,1-dioxido-3-oxo-2H-benzo[e][1,2,4]thiadiazin-4(3H)-yl)methyl)-4-methoxybenzoate
CID 18591449

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate (CID 16876034) is methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate is COC(=O)c1ccc(OC)c(CN2C(=O)N(c3cccc(SC)c3)S(=O)(=O)c3ccccc32)c1.
What is the InChIKey of methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
The InChIKey is RQIAUJYYASVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c1-31-21-12-11-16(23(27)32-2)13-17(21)15-25-20-9-4-5-10-22(20)34(29,30)26(24(25)28)18-7-6-8-19(14-18)33-3/h4-14H,15H2,1-3H3.
What are the key properties of methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate?
methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate has a molecular weight of 498.58 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[2-(3-methylsulfanylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzoate is sourced from PubChem (CID 16876034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).