3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate

C50H47F2N3O7S — CID 172974058

About 3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate

3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 172974058) has the molecular formula C50H47F2N3O7S and a molecular weight of 872.00 g/mol. Its IUPAC name is 3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 172974058
• Molecular Formula: C50H47F2N3O7S
• Molecular Weight: 872.00 g/mol
• Exact Mass: 871.31
• IUPAC Name: 3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(-c2ccc(CCC(=O)Oc3ccc(-c4ccc(CCCOC(=O)C(=C)C)cc4)cc3F)c(/C=N/N(C)c3nc4ccccc4s3)c2F)cc1
• InChI: InChI=1S/C50H47F2N3O7S/c1-32(2)48(57)60-27-8-10-34-13-15-35(16-14-34)38-20-25-44(42(51)30-38)62-46(56)26-21-37-19-24-40(36-17-22-39(23-18-36)59-28-9-29-61-49(58)33(3)4)47(52)41(37)31-53-55(5)50-54-43-11-6-7-12-45(43)63-50/h6-7,11-20,22-25,30-31H,1,3,8-10,21,26-29H2,2,4-5H3/b53-31+
• InChIKey: XVYPUXDYXRNGPY-MLZZWZBOSA-N
• XLogP: 10.86
• TPSA: 116.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.00
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate (CID 172974058) is 3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(-c2ccc(CCC(=O)Oc3ccc(-c4ccc(CCCOC(=O)C(=C)C)cc4)cc3F)c(/C=N/N(C)c3nc4ccccc4s3)c2F)cc1.

What is the InChIKey of 3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is XVYPUXDYXRNGPY-MLZZWZBOSA-N. The full InChI is InChI=1S/C50H47F2N3O7S/c1-32(2)48(57)60-27-8-10-34-13-15-35(16-14-34)38-20-25-44(42(51)30-38)62-46(56)26-21-37-19-24-40(36-17-22-39(23-18-36)59-28-9-29-61-49(58)33(3)4)47(52)41(37)31-53-55(5)50-54-43-11-6-7-12-45(43)63-50/h6-7,11-20,22-25,30-31H,1,3,8-10,21,26-29H2,2,4-5H3/b53-31+.

What are the key properties of 3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate?

3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 872.00 g/mol, XLogP of 10.86, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]propanoyloxy]-3-fluorophenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 172974058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).