methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate

C25H24N2O7S — CID 18591788

IUPACmethyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCCOc1ccc(N2C(=O)N(Cc3cc(C(=O)OC)ccc3OC)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C25H24N2O7S/c1-4-34-20-12-10-19(11-13-20)27-25(29)26(21-7-5-6-8-23(21)35(27,30)31)16-18-15-17(24(28)33-3)9-14-22(18)32-2/h5-15H,4,16H2,1-3H3
InChIKeyOEOLTXCWKBXORC-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.22
Rot. Bonds7

About methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate

methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (PubChem CID 18591788) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
PubChem CID18591788
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Namemethyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
SMILESCCOc1ccc(N2C(=O)N(Cc3cc(C(=O)OC)ccc3OC)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C25H24N2O7S/c1-4-34-20-12-10-19(11-13-20)27-25(29)26(21-7-5-6-8-23(21)35(27,30)31)16-18-15-17(24(28)33-3)9-14-22(18)32-2/h5-15H,4,16H2,1-3H3
InChIKeyOEOLTXCWKBXORC-UHFFFAOYSA-N
XLogP4.22
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate with MolForge

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Related Compounds

methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 16876031
methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 18591391
2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18591780
3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]benzonitrile
CID 16824627
4-[(4-ethenylphenyl)methyl]-2-(4-ethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22588650
2-(4-ethylphenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18590474
N-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22588579
4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 90021655
2-(4-ethylphenyl)-4-[2-(2-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 18590473
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721987
2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854273
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72720984

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate (CID 18591788) is methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is CCOc1ccc(N2C(=O)N(Cc3cc(C(=O)OC)ccc3OC)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
The InChIKey is OEOLTXCWKBXORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-4-34-20-12-10-19(11-13-20)27-25(29)26(21-7-5-6-8-23(21)35(27,30)31)16-18-15-17(24(28)33-3)9-14-22(18)32-2/h5-15H,4,16H2,1-3H3.
What are the key properties of methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate?
methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate has a molecular weight of 496.54 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate is sourced from PubChem (CID 18591788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).