4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate

C47H61N3O7S — CID 145109676

About 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 145109676) has the molecular formula C47H61N3O7S and a molecular weight of 812.09 g/mol. Its IUPAC name is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 145109676
• Molecular Formula: C47H61N3O7S
• Molecular Weight: 812.09 g/mol
• Exact Mass: 811.42
• IUPAC Name: 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: CCCCCCN(/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCOCCO)cc2)CC1)c1nc2ccccc2s1
• InChI: InChI=1S/C47H61N3O7S/c1-3-5-6-9-27-50(47-49-42-11-7-8-12-44(42)58-47)48-33-39-32-38(35-15-13-34(10-4-2)14-16-35)21-26-43(39)57-46(53)37-19-17-36(18-20-37)45(52)56-41-24-22-40(23-25-41)55-31-30-54-29-28-51/h7-8,11-12,21-26,32-37,51H,3-6,9-10,13-20,27-31H2,1-2H3/b48-33+
• InChIKey: WAPHQWSPPBWIEA-URCPGLGISA-N
• XLogP: 10.50
• TPSA: 119.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.09
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate (CID 145109676) is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate is CCCCCCN(/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCOCCO)cc2)CC1)c1nc2ccccc2s1.

What is the InChIKey of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is WAPHQWSPPBWIEA-URCPGLGISA-N. The full InChI is InChI=1S/C47H61N3O7S/c1-3-5-6-9-27-50(47-49-42-11-7-8-12-44(42)58-47)48-33-39-32-38(35-15-13-34(10-4-2)14-16-35)21-26-43(39)57-46(53)37-19-17-36(18-20-37)45(52)56-41-24-22-40(23-25-41)55-31-30-54-29-28-51/h7-8,11-12,21-26,32-37,51H,3-6,9-10,13-20,27-31H2,1-2H3/b48-33+.

What are the key properties of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 812.09 g/mol, XLogP of 10.50, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 145109676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).