[3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate

C42H41N3O6S — CID 134576850

About [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate

[3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 134576850) has the molecular formula C42H41N3O6S and a molecular weight of 715.87 g/mol. Its IUPAC name is [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

• Compound Name: [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
• PubChem CID: 134576850
• Molecular Formula: C42H41N3O6S
• Molecular Weight: 715.87 g/mol
• Exact Mass: 715.27
• IUPAC Name: [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(COc1ccc(/C=C/C(C)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C
• InChI: InChI=1S/C42H41N3O6S/c1-5-10-30-15-19-32(20-16-30)33-21-24-38(34(25-33)26-43-45-42-44-37-11-8-9-12-39(37)52-42)50-29(4)13-14-31-17-22-35(23-18-31)48-27-36(51-41(47)7-3)28-49-40(46)6-2/h6-9,11-26,29,36H,2-3,5,10,27-28H2,1,4H3,(H,44,45)/b14-13+,43-26+
• InChIKey: ZCWUCFRXYIHBHT-NCBYVMDOSA-N
• XLogP: 9.05
• TPSA: 108.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.87
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?

The IUPAC name of [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate (CID 134576850) is [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate.

What is the SMILES notation for [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?

The canonical SMILES for [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc(/C=C/C(C)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C.

What is the InChIKey of [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?

The InChIKey is ZCWUCFRXYIHBHT-NCBYVMDOSA-N. The full InChI is InChI=1S/C42H41N3O6S/c1-5-10-30-15-19-32(20-16-30)33-21-24-38(34(25-33)26-43-45-42-44-37-11-8-9-12-39(37)52-42)50-29(4)13-14-31-17-22-35(23-18-31)48-27-36(51-41(47)7-3)28-49-40(46)6-2/h6-9,11-26,29,36H,2-3,5,10,27-28H2,1,4H3,(H,44,45)/b14-13+,43-26+.

What are the key properties of [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?

[3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 715.87 g/mol, XLogP of 9.05, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 134576850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).