bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

C218H242N12O44S4 — CID 172971526

IUPACbis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/Nc4nc5ccccc5s4)c3)CC2)cc1.C=CC(=O)OCCCOc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C(=O)Oc5ccc(OCCCOC(=O)C=C)cc5)CC4)c(/C=N/Nc4nc5ccccc5s4)c3)CC2)cc1.Nc1nc2ccccc2s1.Nc1nc2ccccc2s1.[H]/N=C/c1cc(C2CCC(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1.[H]/N=C/c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1-c1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C60H71N3O12S.C54H59N3O12S.C45H53NO10.C45H47NO10.2C7H6N2S/c1-3-56(64)70-37-13-7-5-11-35-68-48-25-29-50(30-26-48)74-58(66)45-21-17-43(18-22-45)41-72-52-33-34-54(47(39-52)40-61-63-60-62-53-15-9-10-16-55(53)76-60)73-42-44-19-23-46(24-20-44)59(67)75-51-31-27-49(28-32-51)69-36-12-6-8-14-38-71-57(65)4-2;1-3-50(58)64-31-7-29-62-42-19-23-44(24-20-42)68-52(60)39-15-11-37(12-16-39)35-66-46-27-28-48(41(33-46)34-55-57-54-56-47-9-5-6-10-49(47)70-54)67-36-38-13-17-40(18-14-38)53(61)69-45-25-21-43(22-26-45)63-30-8-32-65-51(59)4-2;1-3-42(47)53-29-11-7-5-9-27-51-38-20-15-34(16-21-38)44(49)55-40-24-13-33(14-25-40)36-19-26-41(37(31-36)32-46)56-45(50)35-17-22-39(23-18-35)52-28-10-6-8-12-30-54-43(48)4-2;1-3-42(47)53-29-11-7-5-9-27-51-37-19-15-34(16-20-37)44(49)55-39-23-13-33(14-24-39)41-26-25-40(31-36(41)32-46)56-45(50)35-17-21-38(22-18-35)52-28-10-6-8-12-30-54-43(48)4-2;2*8-7-9-5-3-1-2-4-6(5)10-7/h3-4,9-10,15-16,25-34,39-40,43-46H,1-2,5-8,11-14,17-24,35-38,41-42H2,(H,62,63);3-6,9-10,19-28,33-34,37-40H,1-2,7-8,11-18,29-32,35-36H2,(H,56,57);3-4,15-23,26,31-33,40,46H,1-2,5-14,24-25,27-30H2;3-4,13-26,31-32,46H,1-2,5-12,27-30H2;2*1-4H,(H2,8,9)/b61-40+;55-34+;2*46-32+;;
InChIKeyJXSMDXMIFXGXIK-NLCYWTMXSA-N
MW3862.64 g/mol
LogP44.99
Rot. Bonds104

About bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 172971526) has the molecular formula C218H242N12O44S4 and a molecular weight of 3862.64 g/mol. Its IUPAC name is bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
PubChem CID172971526
Molecular FormulaC218H242N12O44S4
Molecular Weight3862.64 g/mol
Exact Mass3859.60
IUPAC Namebis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/Nc4nc5ccccc5s4)c3)CC2)cc1.C=CC(=O)OCCCOc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C(=O)Oc5ccc(OCCCOC(=O)C=C)cc5)CC4)c(/C=N/Nc4nc5ccccc5s4)c3)CC2)cc1.Nc1nc2ccccc2s1.Nc1nc2ccccc2s1.[H]/N=C/c1cc(C2CCC(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1.[H]/N=C/c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1-c1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C60H71N3O12S.C54H59N3O12S.C45H53NO10.C45H47NO10.2C7H6N2S/c1-3-56(64)70-37-13-7-5-11-35-68-48-25-29-50(30-26-48)74-58(66)45-21-17-43(18-22-45)41-72-52-33-34-54(47(39-52)40-61-63-60-62-53-15-9-10-16-55(53)76-60)73-42-44-19-23-46(24-20-44)59(67)75-51-31-27-49(28-32-51)69-36-12-6-8-14-38-71-57(65)4-2;1-3-50(58)64-31-7-29-62-42-19-23-44(24-20-42)68-52(60)39-15-11-37(12-16-39)35-66-46-27-28-48(41(33-46)34-55-57-54-56-47-9-5-6-10-49(47)70-54)67-36-38-13-17-40(18-14-38)53(61)69-45-25-21-43(22-26-45)63-30-8-32-65-51(59)4-2;1-3-42(47)53-29-11-7-5-9-27-51-38-20-15-34(16-21-38)44(49)55-40-24-13-33(14-25-40)36-19-26-41(37(31-36)32-46)56-45(50)35-17-22-39(23-18-35)52-28-10-6-8-12-30-54-43(48)4-2;1-3-42(47)53-29-11-7-5-9-27-51-37-19-15-34(16-20-37)44(49)55-39-23-13-33(14-24-39)41-26-25-40(31-36(41)32-46)56-45(50)35-17-21-38(22-18-35)52-28-10-6-8-12-30-54-43(48)4-2;2*8-7-9-5-3-1-2-4-6(5)10-7/h3-4,9-10,15-16,25-34,39-40,43-46H,1-2,5-8,11-14,17-24,35-38,41-42H2,(H,62,63);3-6,9-10,19-28,33-34,37-40H,1-2,7-8,11-18,29-32,35-36H2,(H,56,57);3-4,15-23,26,31-33,40,46H,1-2,5-14,24-25,27-30H2;3-4,13-26,31-32,46H,1-2,5-12,27-30H2;2*1-4H,(H2,8,9)/b61-40+;55-34+;2*46-32+;;
InChIKeyJXSMDXMIFXGXIK-NLCYWTMXSA-N
XLogP44.99
TPSA731.64 Ų
H-Bond Donors6
H-Bond Acceptors60
Rotatable Bonds104
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003862.64
LogP ≤ 544.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1060

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'}

Analyze bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123365
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172965389
4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 139459355
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylcyclohexyl)phenyl] 1-O-[4-(2-prop-2-enoyloxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethylphenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;methane
CID 172955971
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172945633
[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235678
2-[3-[(E)-[1,3-benzothiazol-2-yl(heptyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 172950196
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-bis(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-bis(3-prop-2-enoyloxypropoxy)benzoate
CID 134312788
4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 172947230
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;4-O-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 172938730
2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)
CID 160756250
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 172917732

Frequently Asked Questions

What is the IUPAC name of bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?
The IUPAC name of bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (CID 172971526) is bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/Nc4nc5ccccc5s4)c3)CC2)cc1.C=CC(=O)OCCCOc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C(=O)Oc5ccc(OCCCOC(=O)C=C)cc5)CC4)c(/C=N/Nc4nc5ccccc5s4)c3)CC2)cc1.Nc1nc2ccccc2s1.Nc1nc2ccccc2s1.[H]/N=C/c1cc(C2CCC(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1.[H]/N=C/c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1-c1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?
The InChIKey is JXSMDXMIFXGXIK-NLCYWTMXSA-N. The full InChI is InChI=1S/C60H71N3O12S.C54H59N3O12S.C45H53NO10.C45H47NO10.2C7H6N2S/c1-3-56(64)70-37-13-7-5-11-35-68-48-25-29-50(30-26-48)74-58(66)45-21-17-43(18-22-45)41-72-52-33-34-54(47(39-52)40-61-63-60-62-53-15-9-10-16-55(53)76-60)73-42-44-19-23-46(24-20-44)59(67)75-51-31-27-49(28-32-51)69-36-12-6-8-14-38-71-57(65)4-2;1-3-50(58)64-31-7-29-62-42-19-23-44(24-20-42)68-52(60)39-15-11-37(12-16-39)35-66-46-27-28-48(41(33-46)34-55-57-54-56-47-9-5-6-10-49(47)70-54)67-36-38-13-17-40(18-14-38)53(61)69-45-25-21-43(22-26-45)63-30-8-32-65-51(59)4-2;1-3-42(47)53-29-11-7-5-9-27-51-38-20-15-34(16-21-38)44(49)55-40-24-13-33(14-25-40)36-19-26-41(37(31-36)32-46)56-45(50)35-17-22-39(23-18-35)52-28-10-6-8-12-30-54-43(48)4-2;1-3-42(47)53-29-11-7-5-9-27-51-37-19-15-34(16-20-37)44(49)55-39-23-13-33(14-24-39)41-26-25-40(31-36(41)32-46)56-45(50)35-17-21-38(22-18-35)52-28-10-6-8-12-30-54-43(48)4-2;2*8-7-9-5-3-1-2-4-6(5)10-7/h3-4,9-10,15-16,25-34,39-40,43-46H,1-2,5-8,11-14,17-24,35-38,41-42H2,(H,62,63);3-6,9-10,19-28,33-34,37-40H,1-2,7-8,11-18,29-32,35-36H2,(H,56,57);3-4,15-23,26,31-33,40,46H,1-2,5-14,24-25,27-30H2;3-4,13-26,31-32,46H,1-2,5-12,27-30H2;2*1-4H,(H2,8,9)/b61-40+;55-34+;2*46-32+;;.
What are the key properties of bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?
bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 3862.64 g/mol, XLogP of 44.99, 104 rotatable bonds, 6 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-benzothiazol-2-amine);[4-[3-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-methanimidoyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172971526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).