2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate

C41H35N3O11S — CID 134312755

About 2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate

2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (PubChem CID 134312755) has the molecular formula C41H35N3O11S and a molecular weight of 777.81 g/mol. Its IUPAC name is 2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

• Compound Name: 2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
• PubChem CID: 134312755
• Molecular Formula: C41H35N3O11S
• Molecular Weight: 777.81 g/mol
• Exact Mass: 777.20
• IUPAC Name: 2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
• SMILES: C=CC(=O)OCC(COc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OC(C)=O)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1)OC(=O)C=C
• InChI: InChI=1S/C41H35N3O11S/c1-4-37(46)52-25-33(54-38(47)5-2)24-51-31-15-11-28(12-16-31)39(48)50-21-20-27-10-19-35(55-40(49)29-13-17-32(18-14-29)53-26(3)45)30(22-27)23-42-44-41-43-34-8-6-7-9-36(34)56-41/h4-19,22-23,33H,1-2,20-21,24-25H2,3H3,(H,43,44)/b42-23+
• InChIKey: GZJQXMAOHGAOTG-SNDAAJCPSA-N
• XLogP: 6.49
• TPSA: 178.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.81
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The IUPAC name of 2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (CID 134312755) is 2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.

What is the SMILES notation for 2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The canonical SMILES for 2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate is C=CC(=O)OCC(COc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OC(C)=O)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1)OC(=O)C=C.

What is the InChIKey of 2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The InChIKey is GZJQXMAOHGAOTG-SNDAAJCPSA-N. The full InChI is InChI=1S/C41H35N3O11S/c1-4-37(46)52-25-33(54-38(47)5-2)24-51-31-15-11-28(12-16-31)39(48)50-21-20-27-10-19-35(55-40(49)29-13-17-32(18-14-29)53-26(3)45)30(22-27)23-42-44-41-43-34-8-6-7-9-36(34)56-41/h4-19,22-23,33H,1-2,20-21,24-25H2,3H3,(H,43,44)/b42-23+.

What are the key properties of 2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate has a molecular weight of 777.81 g/mol, XLogP of 6.49, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 134312755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).