2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate

C39H31N3O10S — CID 166738258

About 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate

2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate (PubChem CID 166738258) has the molecular formula C39H31N3O10S and a molecular weight of 733.75 g/mol. Its IUPAC name is 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate.

Molecular Properties

• Compound Name: 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate
• PubChem CID: 166738258
• Molecular Formula: C39H31N3O10S
• Molecular Weight: 733.75 g/mol
• Exact Mass: 733.17
• IUPAC Name: 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate
• SMILES: C=CC(=O)Oc1ccc(C(O)Oc2ccc(CCOC(=O)c3ccc(OC(=O)C=C)c(OC(=O)C=C)c3)cc2/C=N/Nc2nc3ccccc3s2)cc1
• InChI: InChI=1S/C39H31N3O10S/c1-4-34(43)49-28-15-12-25(13-16-28)38(47)52-30-17-11-24(21-27(30)23-40-42-39-41-29-9-7-8-10-33(29)53-39)19-20-48-37(46)26-14-18-31(50-35(44)5-2)32(22-26)51-36(45)6-3/h4-18,21-23,38,47H,1-3,19-20H2,(H,41,42)/b40-23+
• InChIKey: LGRAAXATOATIPK-ZXTCRCEHSA-N
• XLogP: 6.49
• TPSA: 171.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.75
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'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)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate?

The IUPAC name of 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate (CID 166738258) is 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate.

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

The canonical SMILES for 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate is C=CC(=O)Oc1ccc(C(O)Oc2ccc(CCOC(=O)c3ccc(OC(=O)C=C)c(OC(=O)C=C)c3)cc2/C=N/Nc2nc3ccccc3s2)cc1.

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

The InChIKey is LGRAAXATOATIPK-ZXTCRCEHSA-N. The full InChI is InChI=1S/C39H31N3O10S/c1-4-34(43)49-28-15-12-25(13-16-28)38(47)52-30-17-11-24(21-27(30)23-40-42-39-41-29-9-7-8-10-33(29)53-39)19-20-48-37(46)26-14-18-31(50-35(44)5-2)32(22-26)51-36(45)6-3/h4-18,21-23,38,47H,1-3,19-20H2,(H,41,42)/b40-23+.

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

2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate has a molecular weight of 733.75 g/mol, XLogP of 6.49, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[hydroxy-(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl 3,4-di(prop-2-enoyloxy)benzoate is sourced from PubChem (CID 166738258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).