2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

C116H126N6O32S2 — CID 172949185

About 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (PubChem CID 172949185) has the molecular formula C116H126N6O32S2 and a molecular weight of 2180.43 g/mol. Its IUPAC name is 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
• PubChem CID: 172949185
• Molecular Formula: C116H126N6O32S2
• Molecular Weight: 2180.43 g/mol
• Exact Mass: 2178.79
• IUPAC Name: 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
• SMILES: C=CC(=O)OCCCCOCC(COc1ccc(C(=O)OCCc2ccc(CCOC(=O)c3ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/N(CCO)c3nc4ccccc4s3)c2)cc1)OC(=O)C=C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(-c3ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc3)cc2/C=N/N(C(=O)CC)c2nc3ccccc3s2)cc1)OC(=O)C=C
• InChI: InChI=1S/C60H67N3O17S.C56H59N3O15S/c1-5-54(65)73-33-13-11-31-71-39-50(79-56(67)7-3)41-77-48-23-19-45(20-24-48)58(69)75-35-27-43-17-18-44(47(37-43)38-61-63(29-30-64)60-62-52-15-9-10-16-53(52)81-60)28-36-76-59(70)46-21-25-49(26-22-46)78-42-51(80-57(68)8-4)40-72-32-12-14-34-74-55(66)6-2;1-6-50(60)59(56-58-47-17-11-12-18-49(47)75-56)57-34-42-33-41(39-19-24-43(25-20-39)70-37-45(72-53(63)9-4)35-66-29-13-15-31-68-51(61)7-2)23-28-48(42)74-55(65)40-21-26-44(27-22-40)71-38-46(73-54(64)10-5)36-67-30-14-16-32-69-52(62)8-3/h5-10,15-26,37-38,50-51,64H,1-4,11-14,27-36,39-42H2;7-12,17-28,33-34,45-46H,2-6,13-16,29-32,35-38H2,1H3/b61-38+;57-34+
• InChIKey: CPIMYGSNMBXPHW-BQDZWSIMSA-N
• XLogP: 16.90
• TPSA: 457.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Rotatable Bonds: 72
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.43
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

The IUPAC name of 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (CID 172949185) is 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.

What is the SMILES notation for 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

The canonical SMILES for 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is C=CC(=O)OCCCCOCC(COc1ccc(C(=O)OCCc2ccc(CCOC(=O)c3ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/N(CCO)c3nc4ccccc4s3)c2)cc1)OC(=O)C=C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(-c3ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc3)cc2/C=N/N(C(=O)CC)c2nc3ccccc3s2)cc1)OC(=O)C=C.

What is the InChIKey of 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

The InChIKey is CPIMYGSNMBXPHW-BQDZWSIMSA-N. The full InChI is InChI=1S/C60H67N3O17S.C56H59N3O15S/c1-5-54(65)73-33-13-11-31-71-39-50(79-56(67)7-3)41-77-48-23-19-45(20-24-48)58(69)75-35-27-43-17-18-44(47(37-43)38-61-63(29-30-64)60-62-52-15-9-10-16-53(52)81-60)28-36-76-59(70)46-21-25-49(26-22-46)78-42-51(80-57(68)8-4)40-72-32-12-14-34-74-55(66)6-2;1-6-50(60)59(56-58-47-17-11-12-18-49(47)75-56)57-34-42-33-41(39-19-24-43(25-20-39)70-37-45(72-53(63)9-4)35-66-29-13-15-31-68-51(61)7-2)23-28-48(42)74-55(65)40-21-26-44(27-22-40)71-38-46(73-54(64)10-5)36-67-30-14-16-32-69-52(62)8-3/h5-10,15-26,37-38,50-51,64H,1-4,11-14,27-36,39-42H2;7-12,17-28,33-34,45-46H,2-6,13-16,29-32,35-38H2,1H3/b61-38+;57-34+.

What are the key properties of 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate has a molecular weight of 2180.43 g/mol, XLogP of 16.90, 72 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1,3-benzothiazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]-4-[2-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(propanoyl)hydrazinylidene]methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is sourced from PubChem (CID 172949185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).