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

C39H35N3O7S — CID 122418999

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

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (PubChem CID 122418999) has the molecular formula C39H35N3O7S and a molecular weight of 689.79 g/mol. Its IUPAC name is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

• Compound Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
• PubChem CID: 122418999
• Molecular Formula: C39H35N3O7S
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.22
• IUPAC Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)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/Nc2nc3ccccc3s2)cc1)OC(=O)C=C
• InChI: InChI=1S/C39H35N3O7S/c1-4-9-26-12-14-27(15-13-26)29-18-21-34(30(22-29)23-40-42-39-41-33-10-7-8-11-35(33)50-39)49-38(45)28-16-19-31(20-17-28)46-24-32(48-37(44)6-3)25-47-36(43)5-2/h5-8,10-23,32H,2-4,9,24-25H2,1H3,(H,41,42)/b40-23+
• InChIKey: CXEYRJPAGPIYHG-ZXTCRCEHSA-N
• XLogP: 7.79
• TPSA: 125.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	7.79
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)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (CID 122418999) is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.

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

The canonical SMILES for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)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/Nc2nc3ccccc3s2)cc1)OC(=O)C=C.

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

The InChIKey is CXEYRJPAGPIYHG-ZXTCRCEHSA-N. The full InChI is InChI=1S/C39H35N3O7S/c1-4-9-26-12-14-27(15-13-26)29-18-21-34(30(22-29)23-40-42-39-41-33-10-7-8-11-35(33)50-39)49-38(45)28-16-19-31(20-17-28)46-24-32(48-37(44)6-3)25-47-36(43)5-2/h5-8,10-23,32H,2-4,9,24-25H2,1H3,(H,41,42)/b40-23+.

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

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate has a molecular weight of 689.79 g/mol, XLogP of 7.79, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 122418999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).