2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone

C19H15F2IN2O3S — CID 152916690

IUPAC2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone
SMILESC=COCCOCC(=O)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C19H15F2IN2O3S/c1-2-26-5-6-27-10-16(25)13-9-17-19(23-24-28-17)18(21)14(13)7-11-3-4-12(22)8-15(11)20/h2-4,8-9H,1,5-7,10H2
InChIKeyUIGQBMXWFVLGEY-UHFFFAOYSA-N
MW516.31 g/mol
LogP4.52
Rot. Bonds9

About 2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone

2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone (PubChem CID 152916690) has the molecular formula C19H15F2IN2O3S and a molecular weight of 516.31 g/mol. Its IUPAC name is 2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone
PubChem CID152916690
Molecular FormulaC19H15F2IN2O3S
Molecular Weight516.31 g/mol
Exact Mass515.98
IUPAC Name2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone
SMILESC=COCCOCC(=O)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C19H15F2IN2O3S/c1-2-26-5-6-27-10-16(25)13-9-17-19(23-24-28-17)18(21)14(13)7-11-3-4-12(22)8-15(11)20/h2-4,8-9H,1,5-7,10H2
InChIKeyUIGQBMXWFVLGEY-UHFFFAOYSA-N
XLogP4.52
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.31
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]-2-(2-hydroxyethoxy)ethanone
CID 161448703
4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid
CID 157442639
1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone
CID 148820622
1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone
CID 148535878
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid;methane;hydrochloride
CID 159517271
5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one
CID 58277509
2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone
CID 149373928
1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone
CID 58374301
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
CID 159284362
N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide
CID 86656247
4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate
CID 159470111
1-[3-[(2-fluoro-4-iodophenyl)methyl]thieno[3,2-c]pyridin-2-yl]-2-(2-hydroxyethoxy)ethanone
CID 123161844

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone?
The IUPAC name of 2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone (CID 152916690) is 2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone.
What is the SMILES notation for 2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone?
The canonical SMILES for 2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone is C=COCCOCC(=O)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F.
What is the InChIKey of 2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone?
The InChIKey is UIGQBMXWFVLGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2IN2O3S/c1-2-26-5-6-27-10-16(25)13-9-17-19(23-24-28-17)18(21)14(13)7-11-3-4-12(22)8-15(11)20/h2-4,8-9H,1,5-7,10H2.
What are the key properties of 2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone?
2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone has a molecular weight of 516.31 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone is sourced from PubChem (CID 152916690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).