2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone

C19H16F2INO4S — CID 149373928

About 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone

2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone (PubChem CID 149373928) has the molecular formula C19H16F2INO4S and a molecular weight of 519.31 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone
• PubChem CID: 149373928
• Molecular Formula: C19H16F2INO4S
• Molecular Weight: 519.31 g/mol
• Exact Mass: 518.98
• IUPAC Name: 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone
• SMILES: O=C(COC(CO)CO)c1cc2scnc2c(F)c1Cc1ccc(I)cc1F
• InChI: InChI=1S/C19H16F2INO4S/c20-15-4-11(22)2-1-10(15)3-14-13(16(26)8-27-12(6-24)7-25)5-17-19(18(14)21)23-9-28-17/h1-2,4-5,9,12,24-25H,3,6-8H2
• InChIKey: YKJATESNFCDZQX-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.31
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone?

The IUPAC name of 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone (CID 149373928) is 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone.

What is the SMILES notation for 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone?

The canonical SMILES for 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone is O=C(COC(CO)CO)c1cc2scnc2c(F)c1Cc1ccc(I)cc1F.

What is the InChIKey of 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone?

The InChIKey is YKJATESNFCDZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2INO4S/c20-15-4-11(22)2-1-10(15)3-14-13(16(26)8-27-12(6-24)7-25)5-17-19(18(14)21)23-9-28-17/h1-2,4-5,9,12,24-25H,3,6-8H2.

What are the key properties of 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone?

2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone has a molecular weight of 519.31 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone is sourced from PubChem (CID 149373928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).