[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

C164H165N9O50S3 — CID 172971851

About [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (PubChem CID 172971851) has the molecular formula C164H165N9O50S3 and a molecular weight of 3158.34 g/mol. Its IUPAC name is [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.

Molecular Properties

• Compound Name: [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
• PubChem CID: 172971851
• Molecular Formula: C164H165N9O50S3
• Molecular Weight: 3158.34 g/mol
• Exact Mass: 3155.98
• IUPAC Name: [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
• SMILES: C=CC(=O)OCC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1)OC(=O)C=C.C=CC(=O)OCCCCCOC(COc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCC(COCCCCOC(=O)C=C)OC(=O)CCOC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1)OC(=O)CCOC(=O)C=C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1)OC(=O)C=C
• InChI: InChI=1S/C62H67N3O20S.C56H59N3O16S.C46H39N3O14S/c1-5-53(66)75-32-12-9-13-34-79-59(85-58(71)30-37-78-56(69)8-4)42-82-48-23-19-44(20-24-48)60(72)80-35-28-43-18-27-51(46(38-43)39-63-65-62-64-50-16-10-11-17-52(50)86-62)84-61(73)45-21-25-47(26-22-45)81-41-49(83-57(70)29-36-77-55(68)7-3)40-74-31-14-15-33-76-54(67)6-2;1-5-50(60)68-30-13-11-28-66-35-45(73-52(62)7-3)37-71-43-22-18-40(19-23-43)54(64)70-32-27-39-17-26-48(42(33-39)34-57-59-56-58-47-15-9-10-16-49(47)76-56)75-55(65)41-20-24-44(25-21-41)72-38-46(74-53(63)8-4)36-67-29-12-14-31-69-51(61)6-2;1-5-40(50)58-27-35(60-42(52)7-3)25-56-32-17-13-29(14-18-32)44(54)62-34-21-22-38(31(23-34)24-47-49-46-48-37-11-9-10-12-39(37)64-46)63-45(55)30-15-19-33(20-16-30)57-26-36(61-43(53)8-4)28-59-41(51)6-2/h5-8,10-11,16-27,38-39,49,59H,1-4,9,12-15,28-37,40-42H2,(H,64,65);5-10,15-26,33-34,45-46H,1-4,11-14,27-32,35-38H2,(H,58,59);5-24,35-36H,1-4,25-28H2,(H,48,49)/b63-39+;57-34+;47-24+
• InChIKey: KHILYKFYTKTXSI-GJOOFXIESA-N
• XLogP: 23.54
• TPSA: 730.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 62
• Rotatable Bonds: 99
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3158.34
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	62

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

The IUPAC name of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (CID 172971851) is [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.

What is the SMILES notation for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

The canonical SMILES for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is C=CC(=O)OCC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1)OC(=O)C=C.C=CC(=O)OCCCCCOC(COc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCC(COCCCCOC(=O)C=C)OC(=O)CCOC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1)OC(=O)CCOC(=O)C=C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1)OC(=O)C=C.

What is the InChIKey of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

The InChIKey is KHILYKFYTKTXSI-GJOOFXIESA-N. The full InChI is InChI=1S/C62H67N3O20S.C56H59N3O16S.C46H39N3O14S/c1-5-53(66)75-32-12-9-13-34-79-59(85-58(71)30-37-78-56(69)8-4)42-82-48-23-19-44(20-24-48)60(72)80-35-28-43-18-27-51(46(38-43)39-63-65-62-64-50-16-10-11-17-52(50)86-62)84-61(73)45-21-25-47(26-22-45)81-41-49(83-57(70)29-36-77-55(68)7-3)40-74-31-14-15-33-76-54(67)6-2;1-5-50(60)68-30-13-11-28-66-35-45(73-52(62)7-3)37-71-43-22-18-40(19-23-43)54(64)70-32-27-39-17-26-48(42(33-39)34-57-59-56-58-47-15-9-10-16-49(47)76-56)75-55(65)41-20-24-44(25-21-41)72-38-46(74-53(63)8-4)36-67-29-12-14-31-69-51(61)6-2;1-5-40(50)58-27-35(60-42(52)7-3)25-56-32-17-13-29(14-18-32)44(54)62-34-21-22-38(31(23-34)24-47-49-46-48-37-11-9-10-12-39(37)64-46)63-45(55)30-15-19-33(20-16-30)57-26-36(61-43(53)8-4)28-59-41(51)6-2/h5-8,10-11,16-27,38-39,49,59H,1-4,9,12-15,28-37,40-42H2,(H,64,65);5-10,15-26,33-34,45-46H,1-4,11-14,27-32,35-38H2,(H,58,59);5-24,35-36H,1-4,25-28H2,(H,48,49)/b63-39+;57-34+;47-24+.

What are the key properties of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate has a molecular weight of 3158.34 g/mol, XLogP of 23.54, 99 rotatable bonds, 3 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is sourced from PubChem (CID 172971851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).