[2-[(E)-[1,3-benzothiazol-2-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate

C137H126N8O32S3 — CID 172958596

About [2-[(E)-[1,3-benzothiazol-2-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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 172958596) has the molecular formula C137H126N8O32S3 and a molecular weight of 2492.74 g/mol. Its IUPAC name is [2-[(E)-[1,3-benzothiazol-2-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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: 172958596
• Molecular Formula: C137H126N8O32S3
• Molecular Weight: 2492.74 g/mol
• Exact Mass: 2490.76
• IUPAC Name: [2-[(E)-[1,3-benzothiazol-2-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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)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.C=CC(=O)OCCCCOCC(COc1ccc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(OC)cc4)cc3/C=N/N(C(=O)CCC)c3nc4ccccc4s3)ccc2c1)OC(=O)C=C
• InChI: InChI=1S/C50H47N3O12S.C44H40N2O11S.C43H39N3O9S/c1-5-12-45(54)53(50-52-42-13-8-9-14-44(42)66-50)51-30-37-28-36(48(57)64-39-22-20-38(59-4)21-23-39)18-24-43(37)65-49(58)35-16-15-34-29-40(19-17-33(34)27-35)62-32-41(63-47(56)7-3)31-60-25-10-11-26-61-46(55)6-2;1-4-23-52-33-17-13-32(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/h6-9,13-24,27-30,41H,2-3,5,10-12,25-26,31-32H2,1,4H3;5-6,9-22,35H,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)/b51-30+;;44-27+
• InChIKey: NSVLTEJUUSAORA-SMFGXSIDSA-N
• XLogP: 24.50
• TPSA: 491.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 42
• Rotatable Bonds: 63
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2492.74
LogP ≤ 5	24.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	42

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-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate (CID 172958596) is [2-[(E)-[1,3-benzothiazol-2-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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)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.C=CC(=O)OCCCCOCC(COc1ccc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(OC)cc4)cc3/C=N/N(C(=O)CCC)c3nc4ccccc4s3)ccc2c1)OC(=O)C=C.

What is the InChIKey of [2-[(E)-[1,3-benzothiazol-2-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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 NSVLTEJUUSAORA-SMFGXSIDSA-N. The full InChI is InChI=1S/C50H47N3O12S.C44H40N2O11S.C43H39N3O9S/c1-5-12-45(54)53(50-52-42-13-8-9-14-44(42)66-50)51-30-37-28-36(48(57)64-39-22-20-38(59-4)21-23-39)18-24-43(37)65-49(58)35-16-15-34-29-40(19-17-33(34)27-35)62-32-41(63-47(56)7-3)31-60-25-10-11-26-61-46(55)6-2;1-4-23-52-33-17-13-32(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/h6-9,13-24,27-30,41H,2-3,5,10-12,25-26,31-32H2,1,4H3;5-6,9-22,35H,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)/b51-30+;;44-27+.

What are the key properties of [2-[(E)-[1,3-benzothiazol-2-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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 2492.74 g/mol, XLogP of 24.50, 63 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[1,3-benzothiazol-2-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[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-(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 172958596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).