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

C51H63N3O11S — CID 122419006

About [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 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-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate (PubChem CID 122419006) has the molecular formula C51H63N3O11S and a molecular weight of 926.14 g/mol. Its IUPAC name is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 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-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate
• PubChem CID: 122419006
• Molecular Formula: C51H63N3O11S
• Molecular Weight: 926.14 g/mol
• Exact Mass: 925.42
• IUPAC Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 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(OC(=O)c2ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)c(OC(C)(C)CC(C)(C)OC(=O)C=C)c2)c(/C=N/Nc2nc3ccccc3s2)c1
• InChI: InChI=1S/C51H63N3O11S/c1-16-41(55)63-49(10,11)30-46(4,5)60-35-24-26-37(34(27-35)29-52-54-45-53-36-21-19-20-22-40(36)66-45)59-44(58)33-23-25-38(61-47(6,7)31-50(12,13)64-42(56)17-2)39(28-33)62-48(8,9)32-51(14,15)65-43(57)18-3/h16-29H,1-3,30-32H2,4-15H3,(H,53,54)/b52-29+
• InChIKey: BBUZLQYDOCMRIM-VSEIJVIDSA-N
• XLogP: 11.13
• TPSA: 170.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.14
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 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-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate (CID 122419006) is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 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-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 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-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 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(OC(=O)c2ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)c(OC(C)(C)CC(C)(C)OC(=O)C=C)c2)c(/C=N/Nc2nc3ccccc3s2)c1.

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

The InChIKey is BBUZLQYDOCMRIM-VSEIJVIDSA-N. The full InChI is InChI=1S/C51H63N3O11S/c1-16-41(55)63-49(10,11)30-46(4,5)60-35-24-26-37(34(27-35)29-52-54-45-53-36-21-19-20-22-40(36)66-45)59-44(58)33-23-25-38(61-47(6,7)31-50(12,13)64-42(56)17-2)39(28-33)62-48(8,9)32-51(14,15)65-43(57)18-3/h16-29H,1-3,30-32H2,4-15H3,(H,53,54)/b52-29+.

What are the key properties of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 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-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate has a molecular weight of 926.14 g/mol, XLogP of 11.13, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl] 3,4-bis[(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxy]benzoate is sourced from PubChem (CID 122419006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).