[3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate

C41H45N3O8S2 — CID 153405866

About [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate

[3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (PubChem CID 153405866) has the molecular formula C41H45N3O8S2 and a molecular weight of 771.96 g/mol. Its IUPAC name is [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
• PubChem CID: 153405866
• Molecular Formula: C41H45N3O8S2
• Molecular Weight: 771.96 g/mol
• Exact Mass: 771.26
• IUPAC Name: [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC(COc2ccc3nc(-c4ccc(/C=C/c5ccc(N(C)C(=O)OC(C)(C)C)nc5)cc4)sc3c2)OC2CCCCO2)cc1
• InChI: InChI=1S/C41H45N3O8S2/c1-28-9-19-34(20-10-28)54(46,47)50-27-33(51-38-8-6-7-23-48-38)26-49-32-18-21-35-36(24-32)53-39(43-35)31-16-13-29(14-17-31)11-12-30-15-22-37(42-25-30)44(5)40(45)52-41(2,3)4/h9-22,24-25,33,38H,6-8,23,26-27H2,1-5H3/b12-11+
• InChIKey: STOFQPYIHTXEOZ-VAWYXSNFSA-N
• XLogP: 8.90
• TPSA: 126.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.96
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?

The IUPAC name of [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (CID 153405866) is [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?

The canonical SMILES for [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(COc2ccc3nc(-c4ccc(/C=C/c5ccc(N(C)C(=O)OC(C)(C)C)nc5)cc4)sc3c2)OC2CCCCO2)cc1.

What is the InChIKey of [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?

The InChIKey is STOFQPYIHTXEOZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C41H45N3O8S2/c1-28-9-19-34(20-10-28)54(46,47)50-27-33(51-38-8-6-7-23-48-38)26-49-32-18-21-35-36(24-32)53-39(43-35)31-16-13-29(14-17-31)11-12-30-15-22-37(42-25-30)44(5)40(45)52-41(2,3)4/h9-22,24-25,33,38H,6-8,23,26-27H2,1-5H3/b12-11+.

What are the key properties of [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?

[3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate has a molecular weight of 771.96 g/mol, XLogP of 8.90, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 153405866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).