2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate

C51H51N3O15S — CID 139291418

About 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate

2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate (PubChem CID 139291418) has the molecular formula C51H51N3O15S and a molecular weight of 978.04 g/mol. Its IUPAC name is 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate.

Molecular Properties

• Compound Name: 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate
• PubChem CID: 139291418
• Molecular Formula: C51H51N3O15S
• Molecular Weight: 978.04 g/mol
• Exact Mass: 977.30
• IUPAC Name: 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate
• SMILES: C=CC(=O)OCCCCCOC(COc1ccc(C(=O)OCCc2ccc(CCOC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2C=NN(C(=O)CO)c2nc3ccccc3s2)cc1)OC(=O)C=C
• InChI: InChI=1S/C51H51N3O15S/c1-4-45(57)62-26-10-7-11-27-63-48(69-47(59)6-3)33-66-40-20-16-37(17-21-40)50(61)65-29-25-36-15-14-35(24-28-64-49(60)38-18-22-41(23-19-38)67-34-68-46(58)5-2)30-39(36)31-52-54(44(56)32-55)51-53-42-12-8-9-13-43(42)70-51/h4-6,8-9,12-23,30-31,48,55H,1-3,7,10-11,24-29,32-34H2
• InChIKey: NWLUBZRBEJRDRG-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 224.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.04
LogP ≤ 5	6.87
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': '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 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate?

The IUPAC name of 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate (CID 139291418) is 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate.

What is the SMILES notation for 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate?

The canonical SMILES for 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate is C=CC(=O)OCCCCCOC(COc1ccc(C(=O)OCCc2ccc(CCOC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2C=NN(C(=O)CO)c2nc3ccccc3s2)cc1)OC(=O)C=C.

What is the InChIKey of 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate?

The InChIKey is NWLUBZRBEJRDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N3O15S/c1-4-45(57)62-26-10-7-11-27-63-48(69-47(59)6-3)33-66-40-20-16-37(17-21-40)50(61)65-29-25-36-15-14-35(24-28-64-49(60)38-18-22-41(23-19-38)67-34-68-46(58)5-2)30-39(36)31-52-54(44(56)32-55)51-53-42-12-8-9-13-43(42)70-51/h4-6,8-9,12-23,30-31,48,55H,1-3,7,10-11,24-29,32-34H2.

What are the key properties of 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate?

2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate has a molecular weight of 978.04 g/mol, XLogP of 6.87, 29 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1,3-benzothiazol-2-yl-(2-hydroxyacetyl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl]ethyl 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate is sourced from PubChem (CID 139291418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).