[3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate

C65H71N3O12S — CID 130417166

About [3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate

[3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate (PubChem CID 130417166) has the molecular formula C65H71N3O12S and a molecular weight of 1118.36 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate
• PubChem CID: 130417166
• Molecular Formula: C65H71N3O12S
• Molecular Weight: 1118.36 g/mol
• Exact Mass: 1117.48
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate
• SMILES: C=CC(=O)OCCCOc1ccc2cc(COc3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCCCOCC6(CC)COC6)cc5)c(/C=N/N(CC5CCCCC5)c5nc6ccccc6s5)c4)cc3OC)ccc2c1
• InChI: InChI=1S/C65H71N3O12S/c1-4-61(69)77-35-15-34-76-54-28-24-49-36-47(20-21-50(49)37-54)42-78-58-30-25-51(39-59(58)72-3)63(71)79-55-29-31-57(52(38-55)40-66-68(41-46-16-9-8-10-17-46)64-67-56-18-11-12-19-60(56)81-64)80-62(70)48-22-26-53(27-23-48)75-33-14-7-6-13-32-73-43-65(5-2)44-74-45-65/h4,11-12,18-31,36-40,46H,1,5-10,13-17,32-35,41-45H2,2-3H3/b66-40+
• InChIKey: KYQGAGBFAYDMQR-ILRSNWRTSA-N
• XLogP: 13.78
• TPSA: 162.77 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.36
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate (CID 130417166) is [3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate is C=CC(=O)OCCCOc1ccc2cc(COc3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCCCOCC6(CC)COC6)cc5)c(/C=N/N(CC5CCCCC5)c5nc6ccccc6s5)c4)cc3OC)ccc2c1.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate?

The InChIKey is KYQGAGBFAYDMQR-ILRSNWRTSA-N. The full InChI is InChI=1S/C65H71N3O12S/c1-4-61(69)77-35-15-34-76-54-28-24-49-36-47(20-21-50(49)37-54)42-78-58-30-25-51(39-59(58)72-3)63(71)79-55-29-31-57(52(38-55)40-66-68(41-46-16-9-8-10-17-46)64-67-56-18-11-12-19-60(56)81-64)80-62(70)48-22-26-53(27-23-48)75-33-14-7-6-13-32-73-43-65(5-2)44-74-45-65/h4,11-12,18-31,36-40,46H,1,5-10,13-17,32-35,41-45H2,2-3H3/b66-40+.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate?

[3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate has a molecular weight of 1118.36 g/mol, XLogP of 13.78, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl(cyclohexylmethyl)hydrazinylidene]methyl]-4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 3-methoxy-4-[[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]methoxy]benzoate is sourced from PubChem (CID 130417166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).