2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate

C52H45N3O14S — CID 139356252

About 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate

2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (PubChem CID 139356252) has the molecular formula C52H45N3O14S and a molecular weight of 968.01 g/mol. Its IUPAC name is 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

• Compound Name: 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
• PubChem CID: 139356252
• Molecular Formula: C52H45N3O14S
• Molecular Weight: 968.01 g/mol
• Exact Mass: 967.26
• IUPAC Name: 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
• SMILES: C=CC(=O)OCC(COc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/Nc3nc4c(ccc5ccccc54)s3)c2)cc1)OC(=O)C=C
• InChI: InChI=1S/C52H45N3O14S/c1-5-45(56)65-31-40(67-47(58)7-3)29-63-38-19-14-35(15-20-38)50(60)62-26-25-33-13-23-43(37(27-33)28-53-55-52-54-49-42-12-10-9-11-34(42)18-24-44(49)70-52)69-51(61)36-16-21-39(22-17-36)64-30-41(68-48(59)8-4)32-66-46(57)6-2/h5-24,27-28,40-41H,1-4,25-26,29-32H2,(H,54,55)/b53-28+
• InChIKey: GRTMLOQQUMEESR-VCQVTPSWSA-N
• XLogP: 7.93
• TPSA: 213.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.01
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The IUPAC name of 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (CID 139356252) is 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.

What is the SMILES notation for 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The canonical SMILES for 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate is C=CC(=O)OCC(COc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/Nc3nc4c(ccc5ccccc54)s3)c2)cc1)OC(=O)C=C.

What is the InChIKey of 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The InChIKey is GRTMLOQQUMEESR-VCQVTPSWSA-N. The full InChI is InChI=1S/C52H45N3O14S/c1-5-45(56)65-31-40(67-47(58)7-3)29-63-38-19-14-35(15-20-38)50(60)62-26-25-33-13-23-43(37(27-33)28-53-55-52-54-49-42-12-10-9-11-34(42)18-24-44(49)70-52)69-51(61)36-16-21-39(22-17-36)64-30-41(68-48(59)8-4)32-66-46(57)6-2/h5-24,27-28,40-41H,1-4,25-26,29-32H2,(H,54,55)/b53-28+.

What are the key properties of 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate has a molecular weight of 968.01 g/mol, XLogP of 7.93, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 139356252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).