4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C67H73N3O15S — CID 118187868

About 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 118187868) has the molecular formula C67H73N3O15S and a molecular weight of 1192.39 g/mol. Its IUPAC name is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 118187868
• Molecular Formula: C67H73N3O15S
• Molecular Weight: 1192.39 g/mol
• Exact Mass: 1191.48
• IUPAC Name: 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 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(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(c4ccc(CO)cc4)c4nc5ccccc5s4)c3)CC2)cc1
• InChI: InChI=1S/C67H73N3O15S/c1-3-61(72)80-41-13-7-5-11-39-78-53-29-33-55(34-30-53)82-63(74)47-19-21-49(22-20-47)65(76)84-57-37-38-59(51(43-57)44-68-70(52-27-17-46(45-71)18-28-52)67-69-58-15-9-10-16-60(58)86-67)85-66(77)50-25-23-48(24-26-50)64(75)83-56-35-31-54(32-36-56)79-40-12-6-8-14-42-81-62(73)4-2/h3-4,9-10,15-18,27-38,43-44,47-50,71H,1-2,5-8,11-14,19-26,39-42,45H2/b68-44+
• InChIKey: HGKXWICEQVFJDO-PAVMKXHGSA-N
• XLogP: 12.93
• TPSA: 224.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.39
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 118187868) is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

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

The canonical SMILES for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 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(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(c4ccc(CO)cc4)c4nc5ccccc5s4)c3)CC2)cc1.

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

The InChIKey is HGKXWICEQVFJDO-PAVMKXHGSA-N. The full InChI is InChI=1S/C67H73N3O15S/c1-3-61(72)80-41-13-7-5-11-39-78-53-29-33-55(34-30-53)82-63(74)47-19-21-49(22-20-47)65(76)84-57-37-38-59(51(43-57)44-68-70(52-27-17-46(45-71)18-28-52)67-69-58-15-9-10-16-60(58)86-67)85-66(77)50-25-23-48(24-26-50)64(75)83-56-35-31-54(32-36-56)79-40-12-6-8-14-42-81-62(73)4-2/h3-4,9-10,15-18,27-38,43-44,47-50,71H,1-2,5-8,11-14,19-26,39-42,45H2/b68-44+.

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

4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1192.39 g/mol, XLogP of 12.93, 31 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 118187868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).