3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate

C55H50ClN3O8S2 — CID 129146676

About 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate

3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate (PubChem CID 129146676) has the molecular formula C55H50ClN3O8S2 and a molecular weight of 980.60 g/mol. Its IUPAC name is 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate.

Molecular Properties

• Compound Name: 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate
• PubChem CID: 129146676
• Molecular Formula: C55H50ClN3O8S2
• Molecular Weight: 980.60 g/mol
• Exact Mass: 979.27
• IUPAC Name: 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate
• SMILES: C=CC(=O)OCCCOc1ccc2cc(COc3ccc(COc4ccc(CCc5ccc(C)cc5/C=N/N(c5nc6ccccc6s5)S(=O)(=O)c5ccc(C)cc5)cc4Cl)cc3OC)ccc2c1
• InChI: InChI=1S/C55H50ClN3O8S2/c1-5-54(60)65-28-8-27-64-46-22-21-43-30-40(15-20-44(43)33-46)35-67-51-26-17-41(32-52(51)63-4)36-66-50-25-16-39(31-48(50)56)14-19-42-18-11-38(3)29-45(42)34-57-59(55-58-49-9-6-7-10-53(49)68-55)69(61,62)47-23-12-37(2)13-24-47/h5-7,9-13,15-18,20-26,29-34H,1,8,14,19,27-28,35-36H2,2-4H3/b57-34+
• InChIKey: WVXVYPQHZUGAHR-VBWPQJJQSA-N
• XLogP: 12.40
• TPSA: 125.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.60
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate?

The IUPAC name of 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate (CID 129146676) is 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate.

What is the SMILES notation for 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate?

The canonical SMILES for 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate is C=CC(=O)OCCCOc1ccc2cc(COc3ccc(COc4ccc(CCc5ccc(C)cc5/C=N/N(c5nc6ccccc6s5)S(=O)(=O)c5ccc(C)cc5)cc4Cl)cc3OC)ccc2c1.

What is the InChIKey of 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate?

The InChIKey is WVXVYPQHZUGAHR-VBWPQJJQSA-N. The full InChI is InChI=1S/C55H50ClN3O8S2/c1-5-54(60)65-28-8-27-64-46-22-21-43-30-40(15-20-44(43)33-46)35-67-51-26-17-41(32-52(51)63-4)36-66-50-25-16-39(31-48(50)56)14-19-42-18-11-38(3)29-45(42)34-57-59(55-58-49-9-6-7-10-53(49)68-55)69(61,62)47-23-12-37(2)13-24-47/h5-7,9-13,15-18,20-26,29-34H,1,8,14,19,27-28,35-36H2,2-4H3/b57-34+.

What are the key properties of 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate?

3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate has a molecular weight of 980.60 g/mol, XLogP of 12.40, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-methylphenyl]ethyl]-2-chlorophenoxy]methyl]-2-methoxyphenoxy]methyl]naphthalen-2-yl]oxypropyl prop-2-enoate is sourced from PubChem (CID 129146676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).