1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one

C20H17IN4O4S — CID 163853825

IUPAC1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one
SMILESCc1noc(C(CCC(=O)C2=NS(=O)(=O)c3cc(I)ccc3N2)c2ccccc2)n1
InChIInChI=1S/C20H17IN4O4S/c1-12-22-20(29-24-12)15(13-5-3-2-4-6-13)8-10-17(26)19-23-16-9-7-14(21)11-18(16)30(27,28)25-19/h2-7,9,11,15H,8,10H2,1H3,(H,23,25)
InChIKeyTZNGEEWXUSOZJK-UHFFFAOYSA-N
MW536.35 g/mol
LogP3.68
Rot. Bonds6

About 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one

1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one (PubChem CID 163853825) has the molecular formula C20H17IN4O4S and a molecular weight of 536.35 g/mol. Its IUPAC name is 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one
PubChem CID163853825
Molecular FormulaC20H17IN4O4S
Molecular Weight536.35 g/mol
Exact Mass536.00
IUPAC Name1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one
SMILESCc1noc(C(CCC(=O)C2=NS(=O)(=O)c3cc(I)ccc3N2)c2ccccc2)n1
InChIInChI=1S/C20H17IN4O4S/c1-12-22-20(29-24-12)15(13-5-3-2-4-6-13)8-10-17(26)19-23-16-9-7-14(21)11-18(16)30(27,28)25-19/h2-7,9,11,15H,8,10H2,1H3,(H,23,25)
InChIKeyTZNGEEWXUSOZJK-UHFFFAOYSA-N
XLogP3.68
TPSA114.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one (CID 163853825) is 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one is Cc1noc(C(CCC(=O)C2=NS(=O)(=O)c3cc(I)ccc3N2)c2ccccc2)n1.
What is the InChIKey of 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one?
The InChIKey is TZNGEEWXUSOZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN4O4S/c1-12-22-20(29-24-12)15(13-5-3-2-4-6-13)8-10-17(26)19-23-16-9-7-14(21)11-18(16)30(27,28)25-19/h2-7,9,11,15H,8,10H2,1H3,(H,23,25).
What are the key properties of 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one?
1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one has a molecular weight of 536.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 163853825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).