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

C36H28F4I2N4O6S2 — CID 161448703

About 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

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 (PubChem CID 161448703) has the molecular formula C36H28F4I2N4O6S2 and a molecular weight of 1006.58 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;1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]-2-(2-hydroxyethoxy)ethanone.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161448703
• Molecular Formula: C36H28F4I2N4O6S2
• Molecular Weight: 1006.58 g/mol
• Exact Mass: 1005.95
• IUPAC Name: 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
• SMILES: C=COCCOCC(=O)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F.O=C(COCCO)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F
• InChI: InChI=1S/C19H15F2IN2O3S.C17H13F2IN2O3S/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;18-13-6-10(20)2-1-9(13)5-12-11(14(24)8-25-4-3-23)7-15-17(16(12)19)21-22-26-15/h2-4,8-9H,1,5-7,10H2;1-2,6-7,23H,3-5,8H2
• InChIKey: WAFUIORBHMCNFW-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 133.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.58
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}

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

The IUPAC name of 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) is 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.

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

The canonical SMILES for 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 is C=COCCOCC(=O)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F.O=C(COCCO)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;1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]-2-(2-hydroxyethoxy)ethanone?

The InChIKey is WAFUIORBHMCNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2IN2O3S.C17H13F2IN2O3S/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;18-13-6-10(20)2-1-9(13)5-12-11(14(24)8-25-4-3-23)7-15-17(16(12)19)21-22-26-15/h2-4,8-9H,1,5-7,10H2;1-2,6-7,23H,3-5,8H2.

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

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 has a molecular weight of 1006.58 g/mol, XLogP of 7.88, 16 rotatable bonds, 1 hydrogen bond donors, and 12 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;1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]-2-(2-hydroxyethoxy)ethanone is sourced from PubChem (CID 161448703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).