[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate

C124H132N10O13S3 — CID 172971831

About [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate

[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate (PubChem CID 172971831) has the molecular formula C124H132N10O13S3 and a molecular weight of 2066.68 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate
• PubChem CID: 172971831
• Molecular Formula: C124H132N10O13S3
• Molecular Weight: 2066.68 g/mol
• Exact Mass: 2064.91
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(CCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCOc1ccc(-c2ccc(-c3ccc(CCC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.CCCc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCCCCCCOCC4(CC)COC4)c(C)c3)cc2/C=N/N(CCCCC#N)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C51H60N4O7S.C38H39N3O3S.C35H33N3O3S/c1-4-15-39-18-20-41(21-19-39)48(56)61-31-26-40-22-24-44(33-43(40)34-53-55(28-12-8-11-27-52)50-54-45-16-9-10-17-47(45)63-50)62-49(57)42-23-25-46(38(3)32-42)60-30-14-7-6-13-29-58-35-51(5-2)36-59-37-51;1-3-11-28-14-16-30(17-15-28)34-23-20-31(26-32(34)27-39-41-38-40-35-12-7-8-13-36(35)45-38)29-18-21-33(22-19-29)43-24-9-5-6-10-25-44-37(42)4-2;1-3-8-25-11-13-26(14-12-25)28-17-20-31(27-15-18-30(19-16-27)40-21-7-22-41-34(39)4-2)29(23-28)24-36-38-35-37-32-9-5-6-10-33(32)42-35/h9-10,16-25,32-34H,4-8,11-15,26,28-31,35-37H2,1-3H3;4,7-8,12-23,26-27H,2-3,5-6,9-11,24-25H2,1H3,(H,40,41);4-6,9-20,23-24H,2-3,7-8,21-22H2,1H3,(H,37,38)/b53-34+;39-27+;36-24+
• InChIKey: KHBUESBSVRAXKE-DLNWNHLYSA-N
• XLogP: 29.32
• TPSA: 278.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 55
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2066.68
LogP ≤ 5	29.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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 [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate (CID 172971831) is [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(CCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCOc1ccc(-c2ccc(-c3ccc(CCC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.CCCc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCCCCCCOCC4(CC)COC4)c(C)c3)cc2/C=N/N(CCCCC#N)c2nc3ccccc3s2)cc1.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate?

The InChIKey is KHBUESBSVRAXKE-DLNWNHLYSA-N. The full InChI is InChI=1S/C51H60N4O7S.C38H39N3O3S.C35H33N3O3S/c1-4-15-39-18-20-41(21-19-39)48(56)61-31-26-40-22-24-44(33-43(40)34-53-55(28-12-8-11-27-52)50-54-45-16-9-10-17-47(45)63-50)62-49(57)42-23-25-46(38(3)32-42)60-30-14-7-6-13-29-58-35-51(5-2)36-59-37-51;1-3-11-28-14-16-30(17-15-28)34-23-20-31(26-32(34)27-39-41-38-40-35-12-7-8-13-36(35)45-38)29-18-21-33(22-19-29)43-24-9-5-6-10-25-44-37(42)4-2;1-3-8-25-11-13-26(14-12-25)28-17-20-31(27-15-18-30(19-16-27)40-21-7-22-41-34(39)4-2)29(23-28)24-36-38-35-37-32-9-5-6-10-33(32)42-35/h9-10,16-25,32-34H,4-8,11-15,26,28-31,35-37H2,1-3H3;4,7-8,12-23,26-27H,2-3,5-6,9-11,24-25H2,1H3,(H,40,41);4-6,9-20,23-24H,2-3,7-8,21-22H2,1H3,(H,37,38)/b53-34+;39-27+;36-24+.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate?

[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate has a molecular weight of 2066.68 g/mol, XLogP of 29.32, 55 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;6-[4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]hexyl prop-2-enoate;3-[4-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 172971831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).