4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate

C41H47N3O6S — CID 135128394

About 4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate

4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate (PubChem CID 135128394) has the molecular formula C41H47N3O6S and a molecular weight of 709.91 g/mol. Its IUPAC name is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate
• PubChem CID: 135128394
• Molecular Formula: C41H47N3O6S
• Molecular Weight: 709.91 g/mol
• Exact Mass: 709.32
• IUPAC Name: 4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate
• SMILES: C=CCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)c(/C=N/N(CC(=C)C)c4nc5ccccc5s4)c3)CC2)cc1
• InChI: InChI=1S/C41H47N3O6S/c1-5-6-7-8-9-12-25-48-33-19-21-34(22-20-33)49-39(45)30-15-17-31(18-16-30)40(46)50-35-23-24-37(47-4)32(26-35)27-42-44(28-29(2)3)41-43-36-13-10-11-14-38(36)51-41/h5,10-11,13-14,19-24,26-27,30-31H,1-2,6-9,12,15-18,25,28H2,3-4H3/b42-27+
• InChIKey: XBMVZAZVSDSRCP-UUFNBZTESA-N
• XLogP: 9.55
• TPSA: 99.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate (CID 135128394) is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate is C=CCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)c(/C=N/N(CC(=C)C)c4nc5ccccc5s4)c3)CC2)cc1.

What is the InChIKey of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate?

The InChIKey is XBMVZAZVSDSRCP-UUFNBZTESA-N. The full InChI is InChI=1S/C41H47N3O6S/c1-5-6-7-8-9-12-25-48-33-19-21-34(22-20-33)49-39(45)30-15-17-31(18-16-30)40(46)50-35-23-24-37(47-4)32(26-35)27-42-44(28-29(2)3)41-43-36-13-10-11-14-38(36)51-41/h5,10-11,13-14,19-24,26-27,30-31H,1-2,6-9,12,15-18,25,28H2,3-4H3/b42-27+.

What are the key properties of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate?

4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 709.91 g/mol, XLogP of 9.55, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-methylprop-2-enyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-(4-oct-7-enoxyphenyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 135128394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).