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

C54H46ClF6I3N6O10S3 — CID 159517271

About 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

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 (PubChem CID 159517271) has the molecular formula C54H46ClF6I3N6O10S3 and a molecular weight of 1565.35 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159517271
• Molecular Formula: C54H46ClF6I3N6O10S3
• Molecular Weight: 1565.35 g/mol
• Exact Mass: 1563.92
• IUPAC Name: 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
• SMILES: C.CC1(C)OCC(COCC(=O)c2cc3snnc3c(F)c2Cc2ccc(I)cc2F)O1.Cl.O=C(COCC(O)CO)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F.O=C(O)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F
• InChI: InChI=1S/C21H19F2IN2O4S.C18H15F2IN2O4S.C14H7F2IN2O2S.CH4.ClH/c1-21(2)29-9-13(30-21)8-28-10-17(27)14-7-18-20(25-26-31-18)19(23)15(14)5-11-3-4-12(24)6-16(11)22;19-14-4-10(21)2-1-9(14)3-13-12(15(26)8-27-7-11(25)6-24)5-16-18(17(13)20)22-23-28-16;15-10-4-7(17)2-1-6(10)3-8-9(14(20)21)5-11-13(12(8)16)18-19-22-11;;/h3-4,6-7,13H,5,8-10H2,1-2H3;1-2,4-5,11,24-25H,3,6-8H2;1-2,4-5H,3H2,(H,20,21);1H4;1H
• InChIKey: NPRANAXNBWZNRQ-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 226.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.35
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.CC1(C)OCC(COCC(=O)c2cc3snnc3c(F)c2Cc2ccc(I)cc2F)O1.Cl.O=C(COCC(O)CO)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F.O=C(O)c1cc2snnc2c(F)c1Cc1ccc(I)cc1F.

What is the InChIKey of 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?

The InChIKey is NPRANAXNBWZNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2IN2O4S.C18H15F2IN2O4S.C14H7F2IN2O2S.CH4.ClH/c1-21(2)29-9-13(30-21)8-28-10-17(27)14-7-18-20(25-26-31-18)19(23)15(14)5-11-3-4-12(24)6-16(11)22;19-14-4-10(21)2-1-9(14)3-13-12(15(26)8-27-7-11(25)6-24)5-16-18(17(13)20)22-23-28-16;15-10-4-7(17)2-1-6(10)3-8-9(14(20)21)5-11-13(12(8)16)18-19-22-11;;/h3-4,6-7,13H,5,8-10H2,1-2H3;1-2,4-5,11,24-25H,3,6-8H2;1-2,4-5H,3H2,(H,20,21);1H4;1H.

What are the key properties of 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?

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 has a molecular weight of 1565.35 g/mol, XLogP of 12.15, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159517271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).