4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C47H53N3O10S — CID 118187862

About 4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 118187862) has the molecular formula C47H53N3O10S and a molecular weight of 852.02 g/mol. Its IUPAC name is 4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 118187862
• Molecular Formula: C47H53N3O10S
• Molecular Weight: 852.02 g/mol
• Exact Mass: 851.35
• IUPAC Name: 4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(C)=O)CC4)c(/C=N/N(C)c4nc5ccccc5s4)c3)CC2)cc1
• InChI: InChI=1S/C47H53N3O10S/c1-4-43(52)57-28-10-6-5-9-27-56-37-21-23-38(24-22-37)58-44(53)33-17-19-34(20-18-33)45(54)59-39-25-26-41(60-46(55)35-15-13-32(14-16-35)31(2)51)36(29-39)30-48-50(3)47-49-40-11-7-8-12-42(40)61-47/h4,7-8,11-12,21-26,29-30,32-35H,1,5-6,9-10,13-20,27-28H2,2-3H3/b48-30+
• InChIKey: ZQCGKZURIBFBON-MUEODZSNSA-N
• XLogP: 9.05
• TPSA: 159.99 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.02
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 118187862) is 4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(C)=O)CC4)c(/C=N/N(C)c4nc5ccccc5s4)c3)CC2)cc1.

What is the InChIKey of 4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is ZQCGKZURIBFBON-MUEODZSNSA-N. The full InChI is InChI=1S/C47H53N3O10S/c1-4-43(52)57-28-10-6-5-9-27-56-37-21-23-38(24-22-37)58-44(53)33-17-19-34(20-18-33)45(54)59-39-25-26-41(60-46(55)35-15-13-32(14-16-35)31(2)51)36(29-39)30-48-50(3)47-49-40-11-7-8-12-42(40)61-47/h4,7-8,11-12,21-26,29-30,32-35H,1,5-6,9-10,13-20,27-28H2,2-3H3/b48-30+.

What are the key properties of 4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 852.02 g/mol, XLogP of 9.05, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 118187862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).