[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate

C24H21F3IN3O6S2 — CID 158740350

About [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate

[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 158740350) has the molecular formula C24H21F3IN3O6S2 and a molecular weight of 695.48 g/mol. Its IUPAC name is [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate
• PubChem CID: 158740350
• Molecular Formula: C24H21F3IN3O6S2
• Molecular Weight: 695.48 g/mol
• Exact Mass: 694.99
• IUPAC Name: [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate
• SMILES: CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C23H20IN3O3S.CHF3O3S/c1-3-29-14-30-18-9-11-19-21(12-18)31-23(26-19)27-22(28)20-10-8-17(13-25-20)24-16-6-4-15(2)5-7-16;2-1(3,4)8(5,6)7/h4-13H,3,14H2,1-2H3;(H,5,6,7)
• InChIKey: IMFHPWDNNNNHAQ-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 130.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.48
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate?

The IUPAC name of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate (CID 158740350) is [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate.

What is the SMILES notation for [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate?

The canonical SMILES for [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate is CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(C)cc4)cn3)sc2c1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate?

The InChIKey is IMFHPWDNNNNHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN3O3S.CHF3O3S/c1-3-29-14-30-18-9-11-19-21(12-18)31-23(26-19)27-22(28)20-10-8-17(13-25-20)24-16-6-4-15(2)5-7-16;2-1(3,4)8(5,6)7/h4-13H,3,14H2,1-2H3;(H,5,6,7).

What are the key properties of [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate?

[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 695.48 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]-(4-methylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 158740350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).