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

C20H17IN4O5S — CID 163790146

IUPAC4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one
SMILESO=C(CCC(c1ccccc1)c1nc(CO)no1)C1=NS(=O)(=O)c2cc(I)ccc2N1
InChIInChI=1S/C20H17IN4O5S/c21-13-6-8-15-17(10-13)31(28,29)25-19(22-15)16(27)9-7-14(12-4-2-1-3-5-12)20-23-18(11-26)24-30-20/h1-6,8,10,14,26H,7,9,11H2,(H,22,25)
InChIKeyMNFMCOCGSRYJIQ-UHFFFAOYSA-N
MW552.35 g/mol
LogP2.86
Rot. Bonds7

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

4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one (PubChem CID 163790146) has the molecular formula C20H17IN4O5S and a molecular weight of 552.35 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one
PubChem CID163790146
Molecular FormulaC20H17IN4O5S
Molecular Weight552.35 g/mol
Exact Mass552.00
IUPAC Name4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one
SMILESO=C(CCC(c1ccccc1)c1nc(CO)no1)C1=NS(=O)(=O)c2cc(I)ccc2N1
InChIInChI=1S/C20H17IN4O5S/c21-13-6-8-15-17(10-13)31(28,29)25-19(22-15)16(27)9-7-14(12-4-2-1-3-5-12)20-23-18(11-26)24-30-20/h1-6,8,10,14,26H,7,9,11H2,(H,22,25)
InChIKeyMNFMCOCGSRYJIQ-UHFFFAOYSA-N
XLogP2.86
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one?
The IUPAC name of 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one (CID 163790146) is 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one?
The canonical SMILES for 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one is O=C(CCC(c1ccccc1)c1nc(CO)no1)C1=NS(=O)(=O)c2cc(I)ccc2N1.
What is the InChIKey of 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one?
The InChIKey is MNFMCOCGSRYJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN4O5S/c21-13-6-8-15-17(10-13)31(28,29)25-19(22-15)16(27)9-7-14(12-4-2-1-3-5-12)20-23-18(11-26)24-30-20/h1-6,8,10,14,26H,7,9,11H2,(H,22,25).
What are the key properties of 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one?
4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one has a molecular weight of 552.35 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 163790146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).