3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate

C58H53F4N3O10S — CID 140939797

About 3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate

3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 140939797) has the molecular formula C58H53F4N3O10S and a molecular weight of 1060.13 g/mol. Its IUPAC name is 3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate
• PubChem CID: 140939797
• Molecular Formula: C58H53F4N3O10S
• Molecular Weight: 1060.13 g/mol
• Exact Mass: 1059.34
• IUPAC Name: 3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate
• SMILES: C=CCN(/N=C/c1cc(OCCCOC(=O)C(=C)C(F)(F)F)cc(OCCOC(=O)C=C)c1-c1ccc2cc(C(CCO)Oc3ccc(CCC(=O)Oc4ccc(C)cc4)c(F)c3)ccc2c1)c1nc2ccccc2s1
• InChI: InChI=1S/C58H53F4N3O10S/c1-5-25-65(57-64-49-10-7-8-11-52(49)76-57)63-36-44-33-47(70-27-9-28-73-56(69)38(4)58(60,61)62)35-51(71-29-30-72-53(67)6-2)55(44)43-17-15-40-31-42(16-14-41(40)32-43)50(24-26-66)74-46-22-18-39(48(59)34-46)19-23-54(68)75-45-20-12-37(3)13-21-45/h5-8,10-18,20-22,31-36,50,66H,1-2,4,9,19,23-30H2,3H3/b63-36+
• InChIKey: SLCPAOAZUBCBKJ-FFGLMFIHSA-N
• XLogP: 12.17
• TPSA: 155.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.13
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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': '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-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate?

The IUPAC name of 3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate (CID 140939797) is 3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate.

What is the SMILES notation for 3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate?

The canonical SMILES for 3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate is C=CCN(/N=C/c1cc(OCCCOC(=O)C(=C)C(F)(F)F)cc(OCCOC(=O)C=C)c1-c1ccc2cc(C(CCO)Oc3ccc(CCC(=O)Oc4ccc(C)cc4)c(F)c3)ccc2c1)c1nc2ccccc2s1.

What is the InChIKey of 3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate?

The InChIKey is SLCPAOAZUBCBKJ-FFGLMFIHSA-N. The full InChI is InChI=1S/C58H53F4N3O10S/c1-5-25-65(57-64-49-10-7-8-11-52(49)76-57)63-36-44-33-47(70-27-9-28-73-56(69)38(4)58(60,61)62)35-51(71-29-30-72-53(67)6-2)55(44)43-17-15-40-31-42(16-14-41(40)32-43)50(24-26-66)74-46-22-18-39(48(59)34-46)19-23-54(68)75-45-20-12-37(3)13-21-45/h5-8,10-18,20-22,31-36,50,66H,1-2,4,9,19,23-30H2,3H3/b63-36+.

What are the key properties of 3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate?

3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 1060.13 g/mol, XLogP of 12.17, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enyl)hydrazinylidene]methyl]-4-[6-[1-[3-fluoro-4-[3-(4-methylphenoxy)-3-oxopropyl]phenoxy]-3-hydroxypropyl]naphthalen-2-yl]-5-(2-prop-2-enoyloxyethoxy)phenoxy]propyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 140939797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).