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

C64H72N4O14S — CID 118187904

About 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[1-(ethenylideneamino)ethyl]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-[1-(ethenylideneamino)ethyl]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 118187904) has the molecular formula C64H72N4O14S and a molecular weight of 1153.36 g/mol. Its IUPAC name is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[1-(ethenylideneamino)ethyl]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-[1-(ethenylideneamino)ethyl]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: 118187904
• Molecular Formula: C64H72N4O14S
• Molecular Weight: 1153.36 g/mol
• Exact Mass: 1152.48
• IUPAC Name: 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[1-(ethenylideneamino)ethyl]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=C=NC(C)N(/N=C/c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1)c1nc2ccccc2s1
• InChI: InChI=1S/C64H72N4O14S/c1-5-58(69)77-40-16-10-8-14-38-75-50-28-32-52(33-29-50)79-60(71)45-20-22-47(23-21-45)62(73)81-54-36-37-56(49(42-54)43-66-68(44(4)65-7-3)64-67-55-18-12-13-19-57(55)83-64)82-63(74)48-26-24-46(25-27-48)61(72)80-53-34-30-51(31-35-53)76-39-15-9-11-17-41-78-59(70)6-2/h5-6,12-13,18-19,28-37,42-48H,1-3,8-11,14-17,20-27,38-41H2,4H3/b66-43+
• InChIKey: ARAOMOXAYNRGIG-YMZQAJGBSA-N
• XLogP: 12.31
• TPSA: 217.11 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.36
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
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-[1-(ethenylideneamino)ethyl]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-[1-(ethenylideneamino)ethyl]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 118187904) is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[1-(ethenylideneamino)ethyl]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-[1-(ethenylideneamino)ethyl]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-[1-(ethenylideneamino)ethyl]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=C=NC(C)N(/N=C/c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1)c1nc2ccccc2s1.

What is the InChIKey of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[1-(ethenylideneamino)ethyl]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 ARAOMOXAYNRGIG-YMZQAJGBSA-N. The full InChI is InChI=1S/C64H72N4O14S/c1-5-58(69)77-40-16-10-8-14-38-75-50-28-32-52(33-29-50)79-60(71)45-20-22-47(23-21-45)62(73)81-54-36-37-56(49(42-54)43-66-68(44(4)65-7-3)64-67-55-18-12-13-19-57(55)83-64)82-63(74)48-26-24-46(25-27-48)61(72)80-53-34-30-51(31-35-53)76-39-15-9-11-17-41-78-59(70)6-2/h5-6,12-13,18-19,28-37,42-48H,1-3,8-11,14-17,20-27,38-41H2,4H3/b66-43+.

What are the key properties of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[1-(ethenylideneamino)ethyl]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-[1-(ethenylideneamino)ethyl]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 1153.36 g/mol, XLogP of 12.31, 31 rotatable bonds, 0 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-[1-(ethenylideneamino)ethyl]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 118187904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).