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

C19H18N4O6S — CID 154854330

IUPAC2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3noc(C)n3)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C19H18N4O6S/c1-12-20-18(21-29-12)11-22-14-6-4-5-7-17(14)30(25,26)23(19(22)24)13-8-9-15(27-2)16(10-13)28-3/h4-10H,11H2,1-3H3
InChIKeyKWYWUGRBAWXNHS-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.73
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 154854330) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID154854330
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3noc(C)n3)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C19H18N4O6S/c1-12-20-18(21-29-12)11-22-14-6-4-5-7-17(14)30(25,26)23(19(22)24)13-8-9-15(27-2)16(10-13)28-3/h4-10H,11H2,1-3H3
InChIKeyKWYWUGRBAWXNHS-UHFFFAOYSA-N
XLogP2.73
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 154854330) is 2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1ccc(N2C(=O)N(Cc3noc(C)n3)c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is KWYWUGRBAWXNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-12-20-18(21-29-12)11-22-14-6-4-5-7-17(14)30(25,26)23(19(22)24)13-8-9-15(27-2)16(10-13)28-3/h4-10H,11H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 430.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 154854330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).