[4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C52H53N3O12S2 — CID 146587154

About [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 146587154) has the molecular formula C52H53N3O12S2 and a molecular weight of 976.14 g/mol. Its IUPAC name is [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 146587154
• Molecular Formula: C52H53N3O12S2
• Molecular Weight: 976.14 g/mol
• Exact Mass: 975.31
• IUPAC Name: [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(C)=O)cc3)c(/C=N/N(c3nc4ccccc4s3)S(=O)(=O)c3ccc(C)cc3)c2)cc1
• InChI: InChI=1S/C52H53N3O12S2/c1-4-49(57)65-34-14-8-7-13-33-63-42-23-19-39(20-24-42)50(58)66-44-27-30-47(67-51(59)40-21-25-43(26-22-40)64-32-12-6-5-11-31-62-38(3)56)41(35-44)36-53-55(52-54-46-15-9-10-16-48(46)68-52)69(60,61)45-28-17-37(2)18-29-45/h4,9-10,15-30,35-36H,1,5-8,11-14,31-34H2,2-3H3/b53-36+
• InChIKey: BZWJWJKHILEJAJ-OHKKMKJPSA-N
• XLogP: 10.44
• TPSA: 186.29 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.14
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 146587154) is [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(C)=O)cc3)c(/C=N/N(c3nc4ccccc4s3)S(=O)(=O)c3ccc(C)cc3)c2)cc1.

What is the InChIKey of [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is BZWJWJKHILEJAJ-OHKKMKJPSA-N. The full InChI is InChI=1S/C52H53N3O12S2/c1-4-49(57)65-34-14-8-7-13-33-63-42-23-19-39(20-24-42)50(58)66-44-27-30-47(67-51(59)40-21-25-43(26-22-40)64-32-12-6-5-11-31-62-38(3)56)41(35-44)36-53-55(52-54-46-15-9-10-16-48(46)68-52)69(60,61)45-28-17-37(2)18-29-45/h4,9-10,15-30,35-36H,1,5-8,11-14,31-34H2,2-3H3/b53-36+.

What are the key properties of [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 976.14 g/mol, XLogP of 10.44, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(6-acetyloxyhexoxy)benzoyl]oxy-3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 146587154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).