[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate

C128H138F3N9O20S3 — CID 172960392

About [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate

[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate (PubChem CID 172960392) has the molecular formula C128H138F3N9O20S3 and a molecular weight of 2275.75 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
• PubChem CID: 172960392
• Molecular Formula: C128H138F3N9O20S3
• Molecular Weight: 2275.75 g/mol
• Exact Mass: 2273.92
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)c(/C=N/N(CCCC)c3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(/C=N/N(CCCC(F)(F)F)c3nc4ccccc4s3)c2)cc1
• InChI: InChI=1S/C45H46F3N3O8S.C43H53N3O5S.C40H39N3O7S/c1-3-5-27-55-35-21-17-33(18-22-35)43(54)59-39-24-23-37(58-42(53)32-15-19-36(20-16-32)56-28-10-6-7-11-29-57-41(52)4-2)30-34(39)31-49-51(26-12-25-45(46,47)48)44-50-38-13-8-9-14-40(38)60-44;1-4-7-27-46(43-45-39-15-10-11-16-40(39)52-43)44-31-35-30-37(25-26-38(35)33-19-17-32(14-5-2)18-20-33)51-42(48)34-21-23-36(24-22-34)49-28-12-8-9-13-29-50-41(47)6-3;1-4-5-8-22-49-38(45)29-14-12-28(13-15-29)31-18-21-35(32(25-31)26-41-43-40-42-34-10-6-7-11-36(34)51-40)50-39(46)30-16-19-33(20-17-30)47-23-9-24-48-37(44)27(2)3/h4,8-9,13-24,30-31H,2-3,5-7,10-12,25-29H2,1H3;6,10-11,15-16,21-26,30-33H,3-5,7-9,12-14,17-20,27-29H2,1-2H3;6-7,10-21,25-26H,2,4-5,8-9,22-24H2,1,3H3,(H,42,43)/b49-31+;44-31+;41-26+
• InChIKey: ADXMLPFRPLZWGW-SYRZGJSHSA-N
• XLogP: 30.53
• TPSA: 341.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 60
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2275.75
LogP ≤ 5	30.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

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(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate (CID 172960392) is [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate is C=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCC)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)c(/C=N/N(CCCC)c3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(/C=N/N(CCCC(F)(F)F)c3nc4ccccc4s3)c2)cc1.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?

The InChIKey is ADXMLPFRPLZWGW-SYRZGJSHSA-N. The full InChI is InChI=1S/C45H46F3N3O8S.C43H53N3O5S.C40H39N3O7S/c1-3-5-27-55-35-21-17-33(18-22-35)43(54)59-39-24-23-37(58-42(53)32-15-19-36(20-16-32)56-28-10-6-7-11-29-57-41(52)4-2)30-34(39)31-49-51(26-12-25-45(46,47)48)44-50-38-13-8-9-14-40(38)60-44;1-4-7-27-46(43-45-39-15-10-11-16-40(39)52-43)44-31-35-30-37(25-26-38(35)33-19-17-32(14-5-2)18-20-33)51-42(48)34-21-23-36(24-22-34)49-28-12-8-9-13-29-50-41(47)6-3;1-4-5-8-22-49-38(45)29-14-12-28(13-15-29)31-18-21-35(32(25-31)26-41-43-40-42-34-10-6-7-11-36(34)51-40)50-39(46)30-16-19-33(20-17-30)47-23-9-24-48-37(44)27(2)3/h4,8-9,13-24,30-31H,2-3,5-7,10-12,25-29H2,1H3;6,10-11,15-16,21-26,30-33H,3-5,7-9,12-14,17-20,27-29H2,1-2H3;6-7,10-21,25-26H,2,4-5,8-9,22-24H2,1,3H3,(H,42,43)/b49-31+;44-31+;41-26+.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?

[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate has a molecular weight of 2275.75 g/mol, XLogP of 30.53, 60 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl 4-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 172960392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).