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

C17H15BrN2O3S — CID 166226825

IUPAC2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N1CC/C=C/c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3S/c18-14-10-8-13(9-11-14)5-3-4-12-20-17(21)19-15-6-1-2-7-16(15)24(20,22)23/h1-3,5-11H,4,12H2,(H,19,21)/b5-3+
InChIKeyOIYNFXXCVZCURX-HWKANZROSA-N
MW407.29 g/mol
LogP4.09
Rot. Bonds4

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

2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 166226825) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID166226825
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N1CC/C=C/c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3S/c18-14-10-8-13(9-11-14)5-3-4-12-20-17(21)19-15-6-1-2-7-16(15)24(20,22)23/h1-3,5-11H,4,12H2,(H,19,21)/b5-3+
InChIKeyOIYNFXXCVZCURX-HWKANZROSA-N
XLogP4.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 166226825) is 2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2ccccc2S(=O)(=O)N1CC/C=C/c1ccc(Br)cc1.
What is the InChIKey of 2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is OIYNFXXCVZCURX-HWKANZROSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c18-14-10-8-13(9-11-14)5-3-4-12-20-17(21)19-15-6-1-2-7-16(15)24(20,22)23/h1-3,5-11H,4,12H2,(H,19,21)/b5-3+.
What are the key properties of 2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 407.29 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 166226825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).