[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate

C67H75N3O15S — CID 122417240

About [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate (PubChem CID 122417240) has the molecular formula C67H75N3O15S and a molecular weight of 1194.41 g/mol. Its IUPAC name is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate.

Molecular Properties

• Compound Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate
• PubChem CID: 122417240
• Molecular Formula: C67H75N3O15S
• Molecular Weight: 1194.41 g/mol
• Exact Mass: 1193.49
• IUPAC Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate
• SMILES: C=CC(=O)OC(C)(C)CC(C)(C)Oc1ccc(C(=O)Oc2ccc(C(=O)OCCc3ccc(OC(=O)c4ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)c(OC(C)(C)CC(C)(C)OC(=O)C=C)c4)c(/C=N/Nc4nc5ccccc5s4)c3)cc2)cc1
• InChI: InChI=1S/C67H75N3O15S/c1-16-55(71)83-65(10,11)40-62(4,5)80-49-31-26-45(27-32-49)59(75)78-48-29-24-44(25-30-48)58(74)77-36-35-43-23-33-51(47(37-43)39-68-70-61-69-50-21-19-20-22-54(50)86-61)79-60(76)46-28-34-52(81-63(6,7)41-66(12,13)84-56(72)17-2)53(38-46)82-64(8,9)42-67(14,15)85-57(73)18-3/h16-34,37-39H,1-3,35-36,40-42H2,4-15H3,(H,69,70)/b68-39+
• InChIKey: RBCMTPDENGUVAM-DTEJMPGGSA-N
• XLogP: 13.75
• TPSA: 222.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.41
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate?

The IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate (CID 122417240) is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate.

What is the SMILES notation for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate?

The canonical SMILES for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate is C=CC(=O)OC(C)(C)CC(C)(C)Oc1ccc(C(=O)Oc2ccc(C(=O)OCCc3ccc(OC(=O)c4ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)c(OC(C)(C)CC(C)(C)OC(=O)C=C)c4)c(/C=N/Nc4nc5ccccc5s4)c3)cc2)cc1.

What is the InChIKey of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate?

The InChIKey is RBCMTPDENGUVAM-DTEJMPGGSA-N. The full InChI is InChI=1S/C67H75N3O15S/c1-16-55(71)83-65(10,11)40-62(4,5)80-49-31-26-45(27-32-49)59(75)78-48-29-24-44(25-30-48)58(74)77-36-35-43-23-33-51(47(37-43)39-68-70-61-69-50-21-19-20-22-54(50)86-61)79-60(76)46-28-34-52(81-63(6,7)41-66(12,13)84-56(72)17-2)53(38-46)82-64(8,9)42-67(14,15)85-57(73)18-3/h16-34,37-39H,1-3,35-36,40-42H2,4-15H3,(H,69,70)/b68-39+.

What are the key properties of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate?

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate has a molecular weight of 1194.41 g/mol, XLogP of 13.75, 29 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxybenzoyl]oxyethyl]phenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate is sourced from PubChem (CID 122417240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).