[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

C43H49N3O8S — CID 122417091

About [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (PubChem CID 122417091) has the molecular formula C43H49N3O8S and a molecular weight of 767.94 g/mol. Its IUPAC name is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.

Molecular Properties

• Compound Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
• PubChem CID: 122417091
• Molecular Formula: C43H49N3O8S
• Molecular Weight: 767.94 g/mol
• Exact Mass: 767.32
• IUPAC Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
• SMILES: C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C
• InChI: InChI=1S/C43H49N3O8S/c1-4-11-30-14-16-31(17-15-30)33-20-23-38(34(26-33)27-44-46-43-45-37-12-7-8-13-39(37)55-43)54-42(49)32-18-21-35(22-19-32)52-29-36(53-41(48)6-3)28-50-24-9-10-25-51-40(47)5-2/h5-8,12-13,18-23,26-27,30-31,36H,2-4,9-11,14-17,24-25,28-29H2,1H3,(H,45,46)/b44-27+
• InChIKey: LCNVGGRSUPUHQO-ZSTTVQMRSA-N
• XLogP: 9.04
• TPSA: 134.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.94
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

The IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (CID 122417091) is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.

What is the SMILES notation for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

The canonical SMILES for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C.

What is the InChIKey of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

The InChIKey is LCNVGGRSUPUHQO-ZSTTVQMRSA-N. The full InChI is InChI=1S/C43H49N3O8S/c1-4-11-30-14-16-31(17-15-30)33-20-23-38(34(26-33)27-44-46-43-45-37-12-7-8-13-39(37)55-43)54-42(49)32-18-21-35(22-19-32)52-29-36(53-41(48)6-3)28-50-24-9-10-25-51-40(47)5-2/h5-8,12-13,18-23,26-27,30-31,36H,2-4,9-11,14-17,24-25,28-29H2,1H3,(H,45,46)/b44-27+.

What are the key properties of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate has a molecular weight of 767.94 g/mol, XLogP of 9.04, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is sourced from PubChem (CID 122417091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).