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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate

C62H67N3O20S — CID 122417029

About 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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate (PubChem CID 122417029) has the molecular formula C62H67N3O20S and a molecular weight of 1206.29 g/mol. Its IUPAC name is 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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate.

Molecular Properties

• Compound Name: 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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
• PubChem CID: 122417029
• Molecular Formula: C62H67N3O20S
• Molecular Weight: 1206.29 g/mol
• Exact Mass: 1205.40
• IUPAC Name: 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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
• SMILES: C=CC(=O)OCCCCOCC(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
• InChI: InChI=1S/C62H67N3O20S/c1-5-54(66)76-32-13-11-30-74-39-49(83-58(70)28-35-78-56(68)7-3)41-81-47-22-18-44(19-23-47)60(72)80-34-27-43-17-26-52(46(37-43)38-63-65-62-64-51-15-9-10-16-53(51)86-62)85-61(73)45-20-24-48(25-21-45)82-42-50(84-59(71)29-36-79-57(69)8-4)40-75-31-12-14-33-77-55(67)6-2/h5-10,15-26,37-38,49-50H,1-4,11-14,27-36,39-42H2,(H,64,65)/b63-38+
• InChIKey: LNQAZVJNIRIYDB-KIGNZUERSA-N
• XLogP: 8.23
• TPSA: 284.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.29
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate?

The IUPAC name of 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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate (CID 122417029) is 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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate.

What is the SMILES notation for 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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate?

The canonical SMILES for 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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate is C=CC(=O)OCCCCOCC(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.

What is the InChIKey of 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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate?

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

What are the key properties of 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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate has a molecular weight of 1206.29 g/mol, XLogP of 8.23, 41 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate is sourced from PubChem (CID 122417029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).