[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate

C46H47N3O11S — CID 130417080

About [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate

[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate (PubChem CID 130417080) has the molecular formula C46H47N3O11S and a molecular weight of 849.96 g/mol. Its IUPAC name is [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
• PubChem CID: 130417080
• Molecular Formula: C46H47N3O11S
• Molecular Weight: 849.96 g/mol
• Exact Mass: 849.29
• IUPAC Name: [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
• SMILES: C=CC(=O)OCCCOc1ccc(CCC(=O)Oc2ccc(OC(=O)CCc3ccc(OCCCOC(=O)C=C)c(OC)c3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1C
• InChI: InChI=1S/C46H47N3O11S/c1-5-42(50)57-25-9-23-55-37-18-13-32(27-31(37)3)15-21-44(52)59-35-17-20-38(34(29-35)30-47-49-46-48-36-11-7-8-12-41(36)61-46)60-45(53)22-16-33-14-19-39(40(28-33)54-4)56-24-10-26-58-43(51)6-2/h5-8,11-14,17-20,27-30H,1-2,9-10,15-16,21-26H2,3-4H3,(H,48,49)/b47-30+
• InChIKey: HXDPCLMEMVDKEV-PVDFOBQKSA-N
• XLogP: 8.13
• TPSA: 170.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.96
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate?

The IUPAC name of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate (CID 130417080) is [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate.

What is the SMILES notation for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate?

The canonical SMILES for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate is C=CC(=O)OCCCOc1ccc(CCC(=O)Oc2ccc(OC(=O)CCc3ccc(OCCCOC(=O)C=C)c(OC)c3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1C.

What is the InChIKey of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate?

The InChIKey is HXDPCLMEMVDKEV-PVDFOBQKSA-N. The full InChI is InChI=1S/C46H47N3O11S/c1-5-42(50)57-25-9-23-55-37-18-13-32(27-31(37)3)15-21-44(52)59-35-17-20-38(34(29-35)30-47-49-46-48-36-11-7-8-12-41(36)61-46)60-45(53)22-16-33-14-19-39(40(28-33)54-4)56-24-10-26-58-43(51)6-2/h5-8,11-14,17-20,27-30H,1-2,9-10,15-16,21-26H2,3-4H3,(H,48,49)/b47-30+.

What are the key properties of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate?

[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate has a molecular weight of 849.96 g/mol, XLogP of 8.13, 24 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3-[3-methoxy-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoyloxy]phenyl] 3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate is sourced from PubChem (CID 130417080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).