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

C17H16N2O5S — CID 16800396

IUPACmethyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C17H16N2O5S/c1-23-15-8-7-12(17(20)24-2)9-13(15)10-19-11-18-25(21,22)16-6-4-3-5-14(16)19/h3-9,11H,10H2,1-2H3
InChIKeyAACSKAZTAMPGNW-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.22
Rot. Bonds4

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

methyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate (PubChem CID 16800396) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate
PubChem CID16800396
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namemethyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CN2C=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C17H16N2O5S/c1-23-15-8-7-12(17(20)24-2)9-13(15)10-19-11-18-25(21,22)16-6-4-3-5-14(16)19/h3-9,11H,10H2,1-2H3
InChIKeyAACSKAZTAMPGNW-UHFFFAOYSA-N
XLogP2.22
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate (CID 16800396) is methyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(CN2C=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of methyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate?
The InChIKey is AACSKAZTAMPGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-23-15-8-7-12(17(20)24-2)9-13(15)10-19-11-18-25(21,22)16-6-4-3-5-14(16)19/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate?
methyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate has a molecular weight of 360.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-4-methoxybenzoate is sourced from PubChem (CID 16800396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).