[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate

C56H62ClN3O10S2 — CID 153465472

About [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate

[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate (PubChem CID 153465472) has the molecular formula C56H62ClN3O10S2 and a molecular weight of 1036.71 g/mol. Its IUPAC name is [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate.

Molecular Properties

• Compound Name: [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate
• PubChem CID: 153465472
• Molecular Formula: C56H62ClN3O10S2
• Molecular Weight: 1036.71 g/mol
• Exact Mass: 1035.36
• IUPAC Name: [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate
• SMILES: C=CCOCCCCCC1COC(CCc2ccc(CCc3ccc(OC(=O)c4ccc(OC(=O)CCCC)c(OC)c4)c(Cl)c3)c(/C=N/N(c3nc4ccccc4s3)S(=O)(=O)c3ccc(C)cc3)c2)OC1
• InChI: InChI=1S/C56H62ClN3O10S2/c1-5-7-16-53(61)69-50-29-25-44(35-51(50)65-4)55(62)70-49-28-21-41(34-47(49)57)20-24-43-23-19-40(22-30-54-67-37-42(38-68-54)13-9-8-12-32-66-31-6-2)33-45(43)36-58-60(56-59-48-14-10-11-15-52(48)71-56)72(63,64)46-26-17-39(3)18-27-46/h6,10-11,14-15,17-19,21,23,25-29,33-36,42,54H,2,5,7-9,12-13,16,20,22,24,30-32,37-38H2,1,3-4H3/b58-36+
• InChIKey: GBAYDIFSYSZPER-XRAJNVKESA-N
• XLogP: 12.28
• TPSA: 152.15 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.71
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate?

The IUPAC name of [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate (CID 153465472) is [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate.

What is the SMILES notation for [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate?

The canonical SMILES for [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate is C=CCOCCCCCC1COC(CCc2ccc(CCc3ccc(OC(=O)c4ccc(OC(=O)CCCC)c(OC)c4)c(Cl)c3)c(/C=N/N(c3nc4ccccc4s3)S(=O)(=O)c3ccc(C)cc3)c2)OC1.

What is the InChIKey of [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate?

The InChIKey is GBAYDIFSYSZPER-XRAJNVKESA-N. The full InChI is InChI=1S/C56H62ClN3O10S2/c1-5-7-16-53(61)69-50-29-25-44(35-51(50)65-4)55(62)70-49-28-21-41(34-47(49)57)20-24-43-23-19-40(22-30-54-67-37-42(38-68-54)13-9-8-12-32-66-31-6-2)33-45(43)36-58-60(56-59-48-14-10-11-15-52(48)71-56)72(63,64)46-26-17-39(3)18-27-46/h6,10-11,14-15,17-19,21,23,25-29,33-36,42,54H,2,5,7-9,12-13,16,20,22,24,30-32,37-38H2,1,3-4H3/b58-36+.

What are the key properties of [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate?

[4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate has a molecular weight of 1036.71 g/mol, XLogP of 12.28, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)sulfonylhydrazinylidene]methyl]-4-[2-[5-(5-prop-2-enoxypentyl)-1,3-dioxan-2-yl]ethyl]phenyl]ethyl]-2-chlorophenyl] 3-methoxy-4-pentanoyloxybenzoate is sourced from PubChem (CID 153465472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).