4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate

C51H61N3O9S — CID 140936769

About 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 140936769) has the molecular formula C51H61N3O9S and a molecular weight of 892.13 g/mol. Its IUPAC name is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 140936769
• Molecular Formula: C51H61N3O9S
• Molecular Weight: 892.13 g/mol
• Exact Mass: 891.41
• IUPAC Name: 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C4CCC(CCCCC)CC4)cc3/C=N/N(CCCOC(=O)C=C)c3nc4ccccc4s3)CC2)cc1
• InChI: InChI=1S/C51H61N3O9S/c1-4-7-8-13-36-16-18-37(19-17-36)40-24-29-45(41(34-40)35-52-54(30-11-31-60-47(55)5-2)51-53-44-14-9-10-15-46(44)64-51)63-50(58)39-22-20-38(21-23-39)49(57)62-43-27-25-42(26-28-43)59-32-12-33-61-48(56)6-3/h5-6,9-10,14-15,24-29,34-39H,2-4,7-8,11-13,16-23,30-33H2,1H3/b52-35+
• InChIKey: QSBDJCNRJZRCNR-RERHWPFLSA-N
• XLogP: 10.93
• TPSA: 142.92 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.13
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 140936769) is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C4CCC(CCCCC)CC4)cc3/C=N/N(CCCOC(=O)C=C)c3nc4ccccc4s3)CC2)cc1.

What is the InChIKey of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is QSBDJCNRJZRCNR-RERHWPFLSA-N. The full InChI is InChI=1S/C51H61N3O9S/c1-4-7-8-13-36-16-18-37(19-17-36)40-24-29-45(41(34-40)35-52-54(30-11-31-60-47(55)5-2)51-53-44-14-9-10-15-46(44)64-51)63-50(58)39-22-20-38(21-23-39)49(57)62-43-27-25-42(26-28-43)59-32-12-33-61-48(56)6-3/h5-6,9-10,14-15,24-29,34-39H,2-4,7-8,11-13,16-23,30-33H2,1H3/b52-35+.

What are the key properties of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 892.13 g/mol, XLogP of 10.93, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 140936769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).