4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine

C138H160N6O40S2 — CID 172985088

About 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine

4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 172985088) has the molecular formula C138H160N6O40S2 and a molecular weight of 2606.93 g/mol. Its IUPAC name is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
• PubChem CID: 172985088
• Molecular Formula: C138H160N6O40S2
• Molecular Weight: 2606.93 g/mol
• Exact Mass: 2605.01
• IUPAC Name: 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
• SMILES: C=CC(=O)OCCOCCOCCN(/N=C/c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)OCCOC(=O)C=C)cc3)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(CCOC(=O)CCC(=O)OCCOC(=O)C=C)cc2)CC1)c1nc2ccccc2s1.COCCOCCNc1nc2ccccc2s1.[H]/N=C/c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1
• InChI: InChI=1S/C73H81N3O24S.C53H63NO14.C12H16N2O2S/c1-4-62(77)92-42-41-89-40-39-88-38-35-76(73-75-59-9-7-8-10-61(59)101-73)74-48-55-47-58(99-71(86)53-17-15-51(16-18-53)69(84)97-56-23-11-49(12-24-56)33-36-90-65(80)29-31-67(82)95-45-43-93-63(78)5-2)27-28-60(55)100-72(87)54-21-19-52(20-22-54)70(85)98-57-25-13-50(14-26-57)34-37-91-66(81)30-32-68(83)96-46-44-94-64(79)6-3;1-3-48(55)63-33-11-7-5-9-31-61-42-21-25-44(26-22-42)65-50(57)37-13-15-39(16-14-37)52(59)67-46-29-30-47(41(35-46)36-54)68-53(60)40-19-17-38(18-20-40)51(58)66-45-27-23-43(24-28-45)62-32-10-6-8-12-34-64-49(56)4-2;1-15-8-9-16-7-6-13-12-14-10-4-2-3-5-11(10)17-12/h4-14,23-28,47-48,51-54H,1-3,15-22,29-46H2;3-4,21-30,35-40,54H,1-2,5-20,31-34H2;2-5H,6-9H2,1H3,(H,13,14)/b74-48+;54-36+
• InChIKey: HOVHQKMSARGDOB-LDQHWQOWSA-N
• XLogP: 20.84
• TPSA: 579.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 48
• Rotatable Bonds: 75
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2606.93
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	48

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 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine?

The IUPAC name of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine (CID 172985088) is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine is C=CC(=O)OCCOCCOCCN(/N=C/c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)CCC(=O)OCCOC(=O)C=C)cc3)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(CCOC(=O)CCC(=O)OCCOC(=O)C=C)cc2)CC1)c1nc2ccccc2s1.COCCOCCNc1nc2ccccc2s1.[H]/N=C/c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)ccc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1.

What is the InChIKey of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine?

The InChIKey is HOVHQKMSARGDOB-LDQHWQOWSA-N. The full InChI is InChI=1S/C73H81N3O24S.C53H63NO14.C12H16N2O2S/c1-4-62(77)92-42-41-89-40-39-88-38-35-76(73-75-59-9-7-8-10-61(59)101-73)74-48-55-47-58(99-71(86)53-17-15-51(16-18-53)69(84)97-56-23-11-49(12-24-56)33-36-90-65(80)29-31-67(82)95-45-43-93-63(78)5-2)27-28-60(55)100-72(87)54-21-19-52(20-22-54)70(85)98-57-25-13-50(14-26-57)34-37-91-66(81)30-32-68(83)96-46-44-94-64(79)6-3;1-3-48(55)63-33-11-7-5-9-31-61-42-21-25-44(26-22-42)65-50(57)37-13-15-39(16-14-37)52(59)67-46-29-30-47(41(35-46)36-54)68-53(60)40-19-17-38(18-20-40)51(58)66-45-27-23-43(24-28-45)62-32-10-6-8-12-34-64-49(56)4-2;1-15-8-9-16-7-6-13-12-14-10-4-2-3-5-11(10)17-12/h4-14,23-28,47-48,51-54H,1-3,15-22,29-46H2;3-4,21-30,35-40,54H,1-2,5-20,31-34H2;2-5H,6-9H2,1H3,(H,13,14)/b74-48+;54-36+;.

What are the key properties of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine?

4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 2606.93 g/mol, XLogP of 20.84, 75 rotatable bonds, 2 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 172985088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).