6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate

C50H59N3O8S — CID 129146506

About 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate

6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate (PubChem CID 129146506) has the molecular formula C50H59N3O8S and a molecular weight of 862.10 g/mol. Its IUPAC name is 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
• PubChem CID: 129146506
• Molecular Formula: C50H59N3O8S
• Molecular Weight: 862.10 g/mol
• Exact Mass: 861.40
• IUPAC Name: 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(COc2ccc(OCc3ccc(OCCCCCCOC(=O)C=C)cc3)c(/C=N/N(CCCC)c3nc4ccccc4s3)c2)cc1
• InChI: InChI=1S/C50H59N3O8S/c1-4-7-30-53(50-52-45-18-12-13-19-47(45)62-50)51-36-41-35-44(60-37-39-20-24-42(25-21-39)56-31-14-8-10-16-33-58-48(54)5-2)28-29-46(41)61-38-40-22-26-43(27-23-40)57-32-15-9-11-17-34-59-49(55)6-3/h5-6,12-13,18-29,35-36H,2-4,7-11,14-17,30-34,37-38H2,1H3/b51-36+
• InChIKey: GDEYDZLRZFKDHI-CBEHHUQSSA-N
• XLogP: 11.43
• TPSA: 118.01 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.10
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

The IUPAC name of 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate (CID 129146506) is 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate.

What is the SMILES notation for 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

The canonical SMILES for 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(COc2ccc(OCc3ccc(OCCCCCCOC(=O)C=C)cc3)c(/C=N/N(CCCC)c3nc4ccccc4s3)c2)cc1.

What is the InChIKey of 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

The InChIKey is GDEYDZLRZFKDHI-CBEHHUQSSA-N. The full InChI is InChI=1S/C50H59N3O8S/c1-4-7-30-53(50-52-45-18-12-13-19-47(45)62-50)51-36-41-35-44(60-37-39-20-24-42(25-21-39)56-31-14-8-10-16-33-58-48(54)5-2)28-29-46(41)61-38-40-22-26-43(27-23-40)57-32-15-9-11-17-34-59-49(55)6-3/h5-6,12-13,18-29,35-36H,2-4,7-11,14-17,30-34,37-38H2,1H3/b51-36+.

What are the key properties of 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 862.10 g/mol, XLogP of 11.43, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 129146506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).