4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde

C69H77N3O14S — CID 172950171

About 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde (PubChem CID 172950171) has the molecular formula C69H77N3O14S and a molecular weight of 1204.45 g/mol. Its IUPAC name is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde.

Molecular Properties

• Compound Name: 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde
• PubChem CID: 172950171
• Molecular Formula: C69H77N3O14S
• Molecular Weight: 1204.45 g/mol
• Exact Mass: 1203.51
• IUPAC Name: 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde
• SMILES: C=CC(=O)OCCCCCCOc1ccc(CC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(Cc4ccccc4)c4nc5ccccc5s4)c3)CC2)cc1.C=O
• InChI: InChI=1S/C68H75N3O13S.CH2O/c1-3-63(73)80-42-16-7-5-14-40-78-55-32-22-48(23-33-55)44-60(72)50-24-26-51(27-25-50)66(76)83-58-38-39-61(54(45-58)46-69-71(47-49-18-10-9-11-19-49)68-70-59-20-12-13-21-62(59)85-68)84-67(77)53-30-28-52(29-31-53)65(75)82-57-36-34-56(35-37-57)79-41-15-6-8-17-43-81-64(74)4-2;1-2/h3-4,9-13,18-23,32-39,45-46,50-53H,1-2,5-8,14-17,24-31,40-44,47H2;1H2/b69-46+
• InChIKey: OEAKNZFFIWJVLX-ITPIHQSNSA-N
• XLogP: 13.33
• TPSA: 212.59 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.45
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde?

The IUPAC name of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde (CID 172950171) is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde.

What is the SMILES notation for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde?

The canonical SMILES for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde is C=CC(=O)OCCCCCCOc1ccc(CC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(Cc4ccccc4)c4nc5ccccc5s4)c3)CC2)cc1.C=O.

What is the InChIKey of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde?

The InChIKey is OEAKNZFFIWJVLX-ITPIHQSNSA-N. The full InChI is InChI=1S/C68H75N3O13S.CH2O/c1-3-63(73)80-42-16-7-5-14-40-78-55-32-22-48(23-33-55)44-60(72)50-24-26-51(27-25-50)66(76)83-58-38-39-61(54(45-58)46-69-71(47-49-18-10-9-11-19-49)68-70-59-20-12-13-21-62(59)85-68)84-67(77)53-30-28-52(29-31-53)65(75)82-57-36-34-56(35-37-57)79-41-15-6-8-17-43-81-64(74)4-2;1-2/h3-4,9-13,18-23,32-39,45-46,50-53H,1-2,5-8,14-17,24-31,40-44,47H2;1H2/b69-46+;.

What are the key properties of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde?

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde has a molecular weight of 1204.45 g/mol, XLogP of 13.33, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde is sourced from PubChem (CID 172950171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).