2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate

C55H59N3O14S — CID 145121774

About 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate

2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate (PubChem CID 145121774) has the molecular formula C55H59N3O14S and a molecular weight of 1018.15 g/mol. Its IUPAC name is 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

• Compound Name: 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate
• PubChem CID: 145121774
• Molecular Formula: C55H59N3O14S
• Molecular Weight: 1018.15 g/mol
• Exact Mass: 1017.37
• IUPAC Name: 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate
• SMILES: C=CC(=O)OCC(CCCCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCCCCC(COC(=O)C=C)OC(=O)C=C)cc3)c(CCNNc3nc4ccccc4s3)c2)cc1)OC(=O)C=C
• InChI: InChI=1S/C55H59N3O14S/c1-5-49(59)68-36-44(70-51(61)7-3)15-11-13-32-65-42-24-20-39(21-25-42)53(63)67-34-30-38-19-28-47(41(35-38)29-31-56-58-55-57-46-17-9-10-18-48(46)73-55)72-54(64)40-22-26-43(27-23-40)66-33-14-12-16-45(71-52(62)8-4)37-69-50(60)6-2/h5-10,17-28,35,44-45,56H,1-4,11-16,29-34,36-37H2,(H,57,58)
• InChIKey: FINJRMMXEDXWBN-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 213.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.15
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate?

The IUPAC name of 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate (CID 145121774) is 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate.

What is the SMILES notation for 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate?

The canonical SMILES for 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate is C=CC(=O)OCC(CCCCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCCCCC(COC(=O)C=C)OC(=O)C=C)cc3)c(CCNNc3nc4ccccc4s3)c2)cc1)OC(=O)C=C.

What is the InChIKey of 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate?

The InChIKey is FINJRMMXEDXWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59N3O14S/c1-5-49(59)68-36-44(70-51(61)7-3)15-11-13-32-65-42-24-20-39(21-25-42)53(63)67-34-30-38-19-28-47(41(35-38)29-31-56-58-55-57-46-17-9-10-18-48(46)73-55)72-54(64)40-22-26-43(27-23-40)66-33-14-12-16-45(71-52(62)8-4)37-69-50(60)6-2/h5-10,17-28,35,44-45,56H,1-4,11-16,29-34,36-37H2,(H,57,58).

What are the key properties of 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate?

2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 1018.15 g/mol, XLogP of 8.83, 33 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-(1,3-benzothiazol-2-yl)hydrazinyl]ethyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]ethyl 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 145121774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).