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

C52H67N3O9S — CID 122419885

About 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]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-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 122419885) has the molecular formula C52H67N3O9S and a molecular weight of 910.19 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-(2-prop-2-enoyloxyethoxy)ethoxy]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-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 122419885
• Molecular Formula: C52H67N3O9S
• Molecular Weight: 910.19 g/mol
• Exact Mass: 909.46
• IUPAC Name: 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCOCCOCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C4CCC(CCC)CC4)cc3/C=N/N(CCCCCC)c3nc4ccccc4s3)CC2)cc1
• InChI: InChI=1S/C52H67N3O9S/c1-4-7-8-11-29-55(52-54-46-13-9-10-14-48(46)65-52)53-37-43-36-42(39-17-15-38(12-5-2)16-18-39)23-28-47(43)64-51(58)41-21-19-40(20-22-41)50(57)63-45-26-24-44(25-27-45)61-34-32-59-30-31-60-33-35-62-49(56)6-3/h6,9-10,13-14,23-28,36-41H,3-5,7-8,11-12,15-22,29-35H2,1-2H3/b53-37+
• InChIKey: CDCMBKRAVWWFJV-SYIWMCMASA-N
• XLogP: 11.25
• TPSA: 135.08 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.19
LogP ≤ 5	11.25
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(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]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-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate (CID 122419885) is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]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-(2-prop-2-enoyloxyethoxy)ethoxy]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-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCOCCOCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C4CCC(CCC)CC4)cc3/C=N/N(CCCCCC)c3nc4ccccc4s3)CC2)cc1.

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-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is CDCMBKRAVWWFJV-SYIWMCMASA-N. The full InChI is InChI=1S/C52H67N3O9S/c1-4-7-8-11-29-55(52-54-46-13-9-10-14-48(46)65-52)53-37-43-36-42(39-17-15-38(12-5-2)16-18-39)23-28-47(43)64-51(58)41-21-19-40(20-22-41)50(57)63-45-26-24-44(25-27-45)61-34-32-59-30-31-60-33-35-62-49(56)6-3/h6,9-10,13-14,23-28,36-41H,3-5,7-8,11-12,15-22,29-35H2,1-2H3/b53-37+.

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-(2-prop-2-enoyloxyethoxy)ethoxy]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-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 910.19 g/mol, XLogP of 11.25, 26 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(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 122419885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).