[2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate

C40H39N3O7S — CID 129174309

About [2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate

[2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (PubChem CID 129174309) has the molecular formula C40H39N3O7S and a molecular weight of 705.83 g/mol. Its IUPAC name is [2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

• Compound Name: [2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
• PubChem CID: 129174309
• Molecular Formula: C40H39N3O7S
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.25
• IUPAC Name: [2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
• SMILES: C=CC(=O)OCC(COc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N/NC2=NC3C=CC=CC3(C)S2)cc1)OC(=O)C=C
• InChI: InChI=1S/C40H39N3O7S/c1-5-10-27-12-14-28(15-13-27)30-18-21-34(31(23-30)24-41-43-39-42-35-11-8-9-22-40(35,4)51-39)50-38(46)29-16-19-32(20-17-29)47-25-33(49-37(45)7-3)26-48-36(44)6-2/h6-9,11-24,33,35H,2-3,5,10,25-26H2,1,4H3,(H,42,43)/b41-24+
• InChIKey: YHDUOOBLYUFOSO-JBZNKQRISA-N
• XLogP: 7.01
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The IUPAC name of [2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (CID 129174309) is [2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.

What is the SMILES notation for [2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The canonical SMILES for [2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate is C=CC(=O)OCC(COc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N/NC2=NC3C=CC=CC3(C)S2)cc1)OC(=O)C=C.

What is the InChIKey of [2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The InChIKey is YHDUOOBLYUFOSO-JBZNKQRISA-N. The full InChI is InChI=1S/C40H39N3O7S/c1-5-10-27-12-14-28(15-13-27)30-18-21-34(31(23-30)24-41-43-39-42-35-11-8-9-22-40(35,4)51-39)50-38(46)29-16-19-32(20-17-29)47-25-33(49-37(45)7-3)26-48-36(44)6-2/h6-9,11-24,33,35H,2-3,5,10,25-26H2,1,4H3,(H,42,43)/b41-24+.

What are the key properties of [2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

[2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate has a molecular weight of 705.83 g/mol, XLogP of 7.01, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[(7a-methyl-3aH-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 129174309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).