6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate

C61H70N4O12S — CID 140936770

About 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate

6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate (PubChem CID 140936770) has the molecular formula C61H70N4O12S and a molecular weight of 1083.31 g/mol. Its IUPAC name is 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
• PubChem CID: 140936770
• Molecular Formula: C61H70N4O12S
• Molecular Weight: 1083.31 g/mol
• Exact Mass: 1082.47
• IUPAC Name: 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(COc2ccc(-c3cc(/C=N/N(CCCCOCC4(C)COC4)c4nc5ccccc5s4)c(OCc4ccc(OCCCCCCOC(=O)C=C)cc4)cc3[N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C61H70N4O12S/c1-4-58(66)74-36-15-8-6-13-34-72-50-26-20-46(21-27-50)41-76-52-30-24-48(25-31-52)53-38-49(40-62-64(60-63-54-18-10-11-19-57(54)78-60)32-12-17-33-70-43-61(3)44-71-45-61)56(39-55(53)65(68)69)77-42-47-22-28-51(29-23-47)73-35-14-7-9-16-37-75-59(67)5-2/h4-5,10-11,18-31,38-40H,1-2,6-9,12-17,32-37,41-45H2,3H3/b62-40+
• InChIKey: MWMOEUYWZXPSDZ-XIWOYQDNSA-N
• XLogP: 13.04
• TPSA: 179.61 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.31
LogP ≤ 5	13.04
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

The IUPAC name of 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate (CID 140936770) is 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate.

What is the SMILES notation for 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

The canonical SMILES for 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(COc2ccc(-c3cc(/C=N/N(CCCCOCC4(C)COC4)c4nc5ccccc5s4)c(OCc4ccc(OCCCCCCOC(=O)C=C)cc4)cc3[N+](=O)[O-])cc2)cc1.

What is the InChIKey of 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

The InChIKey is MWMOEUYWZXPSDZ-XIWOYQDNSA-N. The full InChI is InChI=1S/C61H70N4O12S/c1-4-58(66)74-36-15-8-6-13-34-72-50-26-20-46(21-27-50)41-76-52-30-24-48(25-31-52)53-38-49(40-62-64(60-63-54-18-10-11-19-57(54)78-60)32-12-17-33-70-43-61(3)44-71-45-61)56(39-55(53)65(68)69)77-42-47-22-28-51(29-23-47)73-35-14-7-9-16-37-75-59(67)5-2/h4-5,10-11,18-31,38-40H,1-2,6-9,12-17,32-37,41-45H2,3H3/b62-40+.

What are the key properties of 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 1083.31 g/mol, XLogP of 13.04, 36 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(3-methyloxetan-3-yl)methoxy]butyl]hydrazinylidene]methyl]-2-nitro-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 140936770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).