[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C40H40N4O5S — CID 134235678

About [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 134235678) has the molecular formula C40H40N4O5S and a molecular weight of 688.85 g/mol. Its IUPAC name is [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 134235678
• Molecular Formula: C40H40N4O5S
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.27
• IUPAC Name: [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: [H]/N=C/c1cc(-c2ccc(CCC)cc2)c(/C=N/Nc2nc3ccccc3s2)cc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1
• InChI: InChI=1S/C40H40N4O5S/c1-3-11-28-14-16-29(17-15-28)34-24-31(26-41)36(25-32(34)27-42-44-40-43-35-12-7-8-13-37(35)50-40)49-39(46)30-18-20-33(21-19-30)47-22-9-5-6-10-23-48-38(45)4-2/h4,7-8,12-21,24-27,41H,2-3,5-6,9-11,22-23H2,1H3,(H,43,44)/b41-26+,42-27+
• InChIKey: JUXFCHUAESSDRJ-DDTNVXSTSA-N
• XLogP: 9.25
• TPSA: 122.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 134235678) is [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is [H]/N=C/c1cc(-c2ccc(CCC)cc2)c(/C=N/Nc2nc3ccccc3s2)cc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1.

What is the InChIKey of [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is JUXFCHUAESSDRJ-DDTNVXSTSA-N. The full InChI is InChI=1S/C40H40N4O5S/c1-3-11-28-14-16-29(17-15-28)34-24-31(26-41)36(25-32(34)27-42-44-40-43-35-12-7-8-13-37(35)50-40)49-39(46)30-18-20-33(21-19-30)47-22-9-5-6-10-23-48-38(45)4-2/h4,7-8,12-21,24-27,41H,2-3,5-6,9-11,22-23H2,1H3,(H,43,44)/b41-26+,42-27+.

What are the key properties of [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 688.85 g/mol, XLogP of 9.25, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 134235678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).