[2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate

C68H81N3O12S — CID 139445084

About [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate

[2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate (PubChem CID 139445084) has the molecular formula C68H81N3O12S and a molecular weight of 1164.47 g/mol. Its IUPAC name is [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
• PubChem CID: 139445084
• Molecular Formula: C68H81N3O12S
• Molecular Weight: 1164.47 g/mol
• Exact Mass: 1163.55
• IUPAC Name: [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(CC(=O)C2CCC(C(=O)Oc3ccc(CC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N/N(c3nc4ccccc4s3)C3CCCCC3)CC2)cc1
• InChI: InChI=1S/C68H81N3O12S/c1-3-64(74)80-42-16-7-5-14-40-78-56-33-22-48(23-34-56)45-60(72)50-27-31-53(32-28-50)67(77)83-62-39-24-49(44-54(62)47-69-71(55-18-10-9-11-19-55)68-70-59-20-12-13-21-63(59)84-68)46-61(73)51-25-29-52(30-26-51)66(76)82-58-37-35-57(36-38-58)79-41-15-6-8-17-43-81-65(75)4-2/h3-4,12-13,20-24,33-39,44,47,50-53,55H,1-2,5-11,14-19,25-32,40-43,45-46H2/b69-47+
• InChIKey: GFDBWNHUQVLBBQ-IMWPNGBOSA-N
• XLogP: 13.85
• TPSA: 186.29 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.47
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate?

The IUPAC name of [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate (CID 139445084) is [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate?

The canonical SMILES for [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(CC(=O)C2CCC(C(=O)Oc3ccc(CC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N/N(c3nc4ccccc4s3)C3CCCCC3)CC2)cc1.

What is the InChIKey of [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate?

The InChIKey is GFDBWNHUQVLBBQ-IMWPNGBOSA-N. The full InChI is InChI=1S/C68H81N3O12S/c1-3-64(74)80-42-16-7-5-14-40-78-56-33-22-48(23-34-56)45-60(72)50-27-31-53(32-28-50)67(77)83-62-39-24-49(44-54(62)47-69-71(55-18-10-9-11-19-55)68-70-59-20-12-13-21-63(59)84-68)46-61(73)51-25-29-52(30-26-51)66(76)82-58-37-35-57(36-38-58)79-41-15-6-8-17-43-81-65(75)4-2/h3-4,12-13,20-24,33-39,44,47,50-53,55H,1-2,5-11,14-19,25-32,40-43,45-46H2/b69-47+.

What are the key properties of [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate?

[2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate has a molecular weight of 1164.47 g/mol, XLogP of 13.85, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-[2-oxo-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]ethyl]phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139445084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).