[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate

C44H37N3O12S — CID 140915672

About [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 140915672) has the molecular formula C44H37N3O12S and a molecular weight of 831.86 g/mol. Its IUPAC name is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate
• PubChem CID: 140915672
• Molecular Formula: C44H37N3O12S
• Molecular Weight: 831.86 g/mol
• Exact Mass: 831.21
• IUPAC Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate
• SMILES: C=CC(=O)CCOc1cc(C(=O)Oc2ccc(CCC(=O)C(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)ccc1OCOC(=O)C=C
• InChI: InChI=1S/C44H37N3O12S/c1-4-32(48)21-22-54-38-24-30(15-20-37(38)56-27-58-41(51)6-3)43(53)59-36-19-12-28(23-31(36)25-45-47-44-46-34-9-7-8-10-39(34)60-44)11-18-35(49)42(52)29-13-16-33(17-14-29)55-26-57-40(50)5-2/h4-10,12-17,19-20,23-25H,1-3,11,18,21-22,26-27H2,(H,46,47)/b45-25+
• InChIKey: MMYGPGCKUBOBNI-HBCCIHBTSA-N
• XLogP: 7.00
• TPSA: 195.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.86
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate (CID 140915672) is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)CCOc1cc(C(=O)Oc2ccc(CCC(=O)C(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)ccc1OCOC(=O)C=C.

What is the InChIKey of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate?

The InChIKey is MMYGPGCKUBOBNI-HBCCIHBTSA-N. The full InChI is InChI=1S/C44H37N3O12S/c1-4-32(48)21-22-54-38-24-30(15-20-37(38)56-27-58-41(51)6-3)43(53)59-36-19-12-28(23-31(36)25-45-47-44-46-34-9-7-8-10-39(34)60-44)11-18-35(49)42(52)29-13-16-33(17-14-29)55-26-57-40(50)5-2/h4-10,12-17,19-20,23-25H,1-3,11,18,21-22,26-27H2,(H,46,47)/b45-25+.

What are the key properties of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate?

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 831.86 g/mol, XLogP of 7.00, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 140915672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).