6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate

C65H69N3O13S — CID 137230152

About 6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 137230152) has the molecular formula C65H69N3O13S and a molecular weight of 1132.34 g/mol. Its IUPAC name is 6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate
• PubChem CID: 137230152
• Molecular Formula: C65H69N3O13S
• Molecular Weight: 1132.34 g/mol
• Exact Mass: 1131.46
• IUPAC Name: 6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate
• SMILES: C=CC(=O)OCCCOc1ccc2cc(COc3ccc(/C=C/C(=O)Oc4ccc(OC(=O)CCc5ccc(OCCCCCCOC(=O)C(=C)C)cc5)c(/C=N/N(c5nc6ccccc6s5)C(C)CCCC)c4O)cc3O)ccc2c1
• InChI: InChI=1S/C65H69N3O13S/c1-6-8-16-45(5)68(65-67-54-17-11-12-18-59(54)82-65)66-42-53-56(80-61(71)33-23-46-20-27-51(28-21-46)75-35-13-9-10-14-36-78-64(74)44(3)4)31-32-58(63(53)73)81-62(72)34-24-47-22-30-57(55(69)40-47)79-43-48-19-25-50-41-52(29-26-49(50)39-48)76-37-15-38-77-60(70)7-2/h7,11-12,17-22,24-32,34,39-42,45,69,73H,2-3,6,8-10,13-16,23,33,35-38,43H2,1,4-5H3/b34-24+,66-42+
• InChIKey: PKDQAHRNUXSIQH-NKOOPBILSA-N
• XLogP: 13.57
• TPSA: 201.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.34
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 137230152) is 6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate is C=CC(=O)OCCCOc1ccc2cc(COc3ccc(/C=C/C(=O)Oc4ccc(OC(=O)CCc5ccc(OCCCCCCOC(=O)C(=C)C)cc5)c(/C=N/N(c5nc6ccccc6s5)C(C)CCCC)c4O)cc3O)ccc2c1.

What is the InChIKey of 6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate?

The InChIKey is PKDQAHRNUXSIQH-NKOOPBILSA-N. The full InChI is InChI=1S/C65H69N3O13S/c1-6-8-16-45(5)68(65-67-54-17-11-12-18-59(54)82-65)66-42-53-56(80-61(71)33-23-46-20-27-51(28-21-46)75-35-13-9-10-14-36-78-64(74)44(3)4)31-32-58(63(53)73)81-62(72)34-24-47-22-30-57(55(69)40-47)79-43-48-19-25-50-41-52(29-26-49(50)39-48)76-37-15-38-77-60(70)7-2/h7,11-12,17-22,24-32,34,39-42,45,69,73H,2-3,6,8-10,13-16,23,33,35-38,43H2,1,4-5H3/b34-24+,66-42+.

What are the key properties of 6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate?

6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 1132.34 g/mol, XLogP of 13.57, 32 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(hexan-2-yl)hydrazinylidene]methyl]-3-hydroxy-4-[(E)-3-[3-hydroxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]phenyl]prop-2-enoyl]oxyphenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 137230152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).