2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C18H18N2O4S — CID 166226815

IUPAC2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(/C=C/CCN2C(=O)Nc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C18H18N2O4S/c1-24-15-9-6-8-14(13-15)7-4-5-12-20-18(21)19-16-10-2-3-11-17(16)25(20,22)23/h2-4,6-11,13H,5,12H2,1H3,(H,19,21)/b7-4+
InChIKeyPNVXXWGDOQCTTR-QPJJXVBHSA-N
MW358.42 g/mol
LogP3.33
Rot. Bonds5

About 2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 166226815) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID166226815
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(/C=C/CCN2C(=O)Nc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C18H18N2O4S/c1-24-15-9-6-8-14(13-15)7-4-5-12-20-18(21)19-16-10-2-3-11-17(16)25(20,22)23/h2-4,6-11,13H,5,12H2,1H3,(H,19,21)/b7-4+
InChIKeyPNVXXWGDOQCTTR-QPJJXVBHSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82084502
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
(E)-6-(3-methoxyphenyl)hex-5-en-1-ol
CID 14739737
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
N-[1-[4-(3-methoxyphenyl)but-3-enyl]piperidin-4-yl]methanesulfonamide
CID 127264736
[(E)-3-(3-methoxyphenyl)prop-2-enyl] formate
CID 173173536
(E)-6-(3-methoxyphenyl)hex-5-en-3-one
CID 71490780
2-[(3-methoxyphenyl)methylidene]-1H-indol-3-one
CID 4773519
(2R)-1-[(E)-4-(3-methoxyphenyl)but-3-enyl]-N-methylpyrrolidine-2-carboxamide
CID 97221680
5-(3-methoxyphenyl)pent-4-en-1-ynyl-trimethylsilane
CID 68705662
2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 119052693
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 166226815) is 2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is COc1cccc(/C=C/CCN2C(=O)Nc3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is PNVXXWGDOQCTTR-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-24-15-9-6-8-14(13-15)7-4-5-12-20-18(21)19-16-10-2-3-11-17(16)25(20,22)23/h2-4,6-11,13H,5,12H2,1H3,(H,19,21)/b7-4+.
What are the key properties of 2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 358.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 166226815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).