[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate

C126H114N8O27S3 — CID 172929100

About [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate (PubChem CID 172929100) has the molecular formula C126H114N8O27S3 and a molecular weight of 2268.53 g/mol. Its IUPAC name is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate.

Molecular Properties

• Compound Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate
• PubChem CID: 172929100
• Molecular Formula: C126H114N8O27S3
• Molecular Weight: 2268.53 g/mol
• Exact Mass: 2266.70
• IUPAC Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate
• SMILES: C=CC(=O)OCC(COc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC)cc3)c3sc(-c4ccc(C#N)cc4)nc23)cc1)OC(=O)C=C
• InChI: InChI=1S/C44H40N2O11S.C43H39N3O9S.C39H35N3O7S/c1-4-23-52-33-17-13-32(14-18-33)44(50)57-37-22-21-36(40-41(37)58-42(46-40)30-11-9-29(26-45)10-12-30)56-43(49)31-15-19-34(20-16-31)54-28-35(55-39(48)6-3)27-51-24-7-8-25-53-38(47)5-2;1-4-40(47)52-25-9-8-24-51-28-36(54-41(48)5-2)29-53-35-21-17-32(18-22-35)42(49)55-38-23-16-31(13-12-30-14-19-34(50-3)20-15-30)26-33(38)27-44-46-43-45-37-10-6-7-11-39(37)56-43;1-4-9-26-12-14-27(15-13-26)29-18-21-34(30(22-29)23-40-42-39-41-33-10-7-8-11-35(33)50-39)49-38(45)28-16-19-31(20-17-28)46-24-32(48-37(44)6-3)25-47-36(43)5-2/h5-6,9-22,35H,2-4,7-8,23-25,27-28H2,1H3;4-7,10-11,14-23,26-27,36H,1-2,8-9,24-25,28-29H2,3H3,(H,45,46);5-8,10-23,32H,2-4,9,24-25H2,1H3,(H,41,42)/b;44-27+;40-23+
• InChIKey: SCLCKOFCDFSVNK-NPNCQGNQSA-N
• XLogP: 23.22
• TPSA: 438.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 56
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2268.53
LogP ≤ 5	23.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate?

The IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate (CID 172929100) is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate.

What is the SMILES notation for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate?

The canonical SMILES for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate is C=CC(=O)OCC(COc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC)cc3)c3sc(-c4ccc(C#N)cc4)nc23)cc1)OC(=O)C=C.

What is the InChIKey of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate?

The InChIKey is SCLCKOFCDFSVNK-NPNCQGNQSA-N. The full InChI is InChI=1S/C44H40N2O11S.C43H39N3O9S.C39H35N3O7S/c1-4-23-52-33-17-13-32(14-18-33)44(50)57-37-22-21-36(40-41(37)58-42(46-40)30-11-9-29(26-45)10-12-30)56-43(49)31-15-19-34(20-16-31)54-28-35(55-39(48)6-3)27-51-24-7-8-25-53-38(47)5-2;1-4-40(47)52-25-9-8-24-51-28-36(54-41(48)5-2)29-53-35-21-17-32(18-22-35)42(49)55-38-23-16-31(13-12-30-14-19-34(50-3)20-15-30)26-33(38)27-44-46-43-45-37-10-6-7-11-39(37)56-43;1-4-9-26-12-14-27(15-13-26)29-18-21-34(30(22-29)23-40-42-39-41-33-10-7-8-11-35(33)50-39)49-38(45)28-16-19-31(20-17-28)46-24-32(48-37(44)6-3)25-47-36(43)5-2/h5-6,9-22,35H,2-4,7-8,23-25,27-28H2,1H3;4-7,10-11,14-23,26-27,36H,1-2,8-9,24-25,28-29H2,3H3,(H,45,46);5-8,10-23,32H,2-4,9,24-25H2,1H3,(H,41,42)/b;44-27+;40-23+.

What are the key properties of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate?

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate has a molecular weight of 2268.53 g/mol, XLogP of 23.22, 56 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate is sourced from PubChem (CID 172929100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).