[2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate

C45H37N3O14S — CID 134453355

About [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate

[2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 134453355) has the molecular formula C45H37N3O14S and a molecular weight of 875.86 g/mol. Its IUPAC name is [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate
• PubChem CID: 134453355
• Molecular Formula: C45H37N3O14S
• Molecular Weight: 875.86 g/mol
• Exact Mass: 875.20
• IUPAC Name: [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate
• SMILES: C=CC(=O)COCOc1cc(OCOC(=O)C=C)cc(C(=O)Oc2c(C)cc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/N(C(=O)C=C)c2nc3ccccc3s2)c1
• InChI: InChI=1S/C45H37N3O14S/c1-6-32(49)24-55-25-56-34-19-30(20-35(22-34)58-27-60-41(52)9-4)44(54)62-42-28(5)18-36(61-43(53)29-14-16-33(17-15-29)57-26-59-40(51)8-3)21-31(42)23-46-48(39(50)7-2)45-47-37-12-10-11-13-38(37)63-45/h6-23H,1-4,24-27H2,5H3/b46-23+
• InChIKey: GZMYPSZMYSBNBF-ZBIWZBSJSA-N
• XLogP: 6.84
• TPSA: 204.75 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.86
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate (CID 134453355) is [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)COCOc1cc(OCOC(=O)C=C)cc(C(=O)Oc2c(C)cc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/N(C(=O)C=C)c2nc3ccccc3s2)c1.

What is the InChIKey of [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate?

The InChIKey is GZMYPSZMYSBNBF-ZBIWZBSJSA-N. The full InChI is InChI=1S/C45H37N3O14S/c1-6-32(49)24-55-25-56-34-19-30(20-35(22-34)58-27-60-41(52)9-4)44(54)62-42-28(5)18-36(61-43(53)29-14-16-33(17-15-29)57-26-59-40(51)8-3)21-31(42)23-46-48(39(50)7-2)45-47-37-12-10-11-13-38(37)63-45/h6-23H,1-4,24-27H2,5H3/b46-23+.

What are the key properties of [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate?

[2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 875.86 g/mol, XLogP of 6.84, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3-(2-oxobut-3-enoxymethoxy)-5-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 134453355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).