[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate

C72H54N6O20S2 — CID 172917732

About [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate

[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 172917732) has the molecular formula C72H54N6O20S2 and a molecular weight of 1387.38 g/mol. Its IUPAC name is [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
• PubChem CID: 172917732
• Molecular Formula: C72H54N6O20S2
• Molecular Weight: 1387.38 g/mol
• Exact Mass: 1386.28
• IUPAC Name: [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
• SMILES: C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1
• InChI: InChI=1S/2C36H27N3O10S/c2*1-3-32(40)46-21-44-26-13-9-23(10-14-26)34(42)48-28-17-18-30(25(19-28)20-37-39-36-38-29-7-5-6-8-31(29)50-36)49-35(43)24-11-15-27(16-12-24)45-22-47-33(41)4-2/h2*3-20H,1-2,21-22H2,(H,38,39)/b2*37-20+
• InChIKey: JMDBTJPEDCGEHV-AFGKMZEHSA-N
• XLogP: 12.62
• TPSA: 321.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.38
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate (CID 172917732) is [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.

What is the InChIKey of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate?

The InChIKey is JMDBTJPEDCGEHV-AFGKMZEHSA-N. The full InChI is InChI=1S/2C36H27N3O10S/c2*1-3-32(40)46-21-44-26-13-9-23(10-14-26)34(42)48-28-17-18-30(25(19-28)20-37-39-36-38-29-7-5-6-8-31(29)50-36)49-35(43)24-11-15-27(16-12-24)45-22-47-33(41)4-2/h2*3-20H,1-2,21-22H2,(H,38,39)/b2*37-20+.

What are the key properties of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate?

[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 1387.38 g/mol, XLogP of 12.62, 30 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 172917732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).