1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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

C130H158N6O34S2 — CID 158469855

IUPAC1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(C(=O)O)c3)CC2)cc1.COCCOCCN(N)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
InChIInChI=1S/C53H63NO14.C53H62O16.C12H17N3O2S.C12H16N2O2S/c1-3-48(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;1-3-47(54)64-33-11-7-5-9-31-62-40-21-25-42(26-22-40)66-50(58)36-13-15-38(16-14-36)52(60)68-44-29-30-46(45(35-44)49(56)57)69-53(61)39-19-17-37(18-20-39)51(59)67-43-27-23-41(24-28-43)63-32-10-6-8-12-34-65-48(55)4-2;1-16-8-9-17-7-6-15(13)12-14-10-4-2-3-5-11(10)18-12;1-15-8-9-16-7-6-13-12-14-10-4-2-3-5-11(10)17-12/h3-4,21-30,35-40,54H,1-2,5-20,31-34H2;3-4,21-30,35-39H,1-2,5-20,31-34H2,(H,56,57);2-5H,6-9,13H2,1H3;2-5H,6-9H2,1H3,(H,13,14)/b54-36+;;;
InChIKeyHGFJCGMKUXBPGM-LZGXUOSTSA-N
MW2412.84 g/mol
LogP23.02
Rot. Bonds68

About 1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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

1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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 158469855) has the molecular formula C130H158N6O34S2 and a molecular weight of 2412.84 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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 Name1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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 CID158469855
Molecular FormulaC130H158N6O34S2
Molecular Weight2412.84 g/mol
Exact Mass2411.03
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(C(=O)O)c3)CC2)cc1.COCCOCCN(N)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
InChIInChI=1S/C53H63NO14.C53H62O16.C12H17N3O2S.C12H16N2O2S/c1-3-48(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;1-3-47(54)64-33-11-7-5-9-31-62-40-21-25-42(26-22-40)66-50(58)36-13-15-38(16-14-36)52(60)68-44-29-30-46(45(35-44)49(56)57)69-53(61)39-19-17-37(18-20-39)51(59)67-43-27-23-41(24-28-43)63-32-10-6-8-12-34-65-48(55)4-2;1-16-8-9-17-7-6-15(13)12-14-10-4-2-3-5-11(10)18-12;1-15-8-9-16-7-6-13-12-14-10-4-2-3-5-11(10)17-12/h3-4,21-30,35-40,54H,1-2,5-20,31-34H2;3-4,21-30,35-39H,1-2,5-20,31-34H2,(H,56,57);2-5H,6-9,13H2,1H3;2-5H,6-9H2,1H3,(H,13,14)/b54-36+;;;
InChIKeyHGFJCGMKUXBPGM-LZGXUOSTSA-N
XLogP23.02
TPSA517.66 Ų
H-Bond Donors4
H-Bond Acceptors41
Rotatable Bonds68
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002412.84
LogP ≤ 523.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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 with MolForge

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Related Compounds

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
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
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
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-(4-methylphenoxy)carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;6-methoxyhexyl prop-2-enoate
CID 172945894
4-O-[3-[[1,3-benzothiazol-2-yl(2-phenoxyethyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123723722
[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
CID 130417133
4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 135128370
4-O-[3-[[1,3-benzothiazol-2-yl(2-methylpropyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123765410
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(12-prop-2-enoyloxydodecoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187889
4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187862
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(phenacyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 135128365
4-O-[2-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134189524

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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 1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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 158469855) is 1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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 1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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 1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(C(=O)O)c3)CC2)cc1.COCCOCCN(N)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 1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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 HGFJCGMKUXBPGM-LZGXUOSTSA-N. The full InChI is InChI=1S/C53H63NO14.C53H62O16.C12H17N3O2S.C12H16N2O2S/c1-3-48(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;1-3-47(54)64-33-11-7-5-9-31-62-40-21-25-42(26-22-40)66-50(58)36-13-15-38(16-14-36)52(60)68-44-29-30-46(45(35-44)49(56)57)69-53(61)39-19-17-37(18-20-39)51(59)67-43-27-23-41(24-28-43)63-32-10-6-8-12-34-65-48(55)4-2;1-16-8-9-17-7-6-15(13)12-14-10-4-2-3-5-11(10)18-12;1-15-8-9-16-7-6-13-12-14-10-4-2-3-5-11(10)17-12/h3-4,21-30,35-40,54H,1-2,5-20,31-34H2;3-4,21-30,35-39H,1-2,5-20,31-34H2,(H,56,57);2-5H,6-9,13H2,1H3;2-5H,6-9H2,1H3,(H,13,14)/b54-36+;;;.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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?
1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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 2412.84 g/mol, XLogP of 23.02, 68 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;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 158469855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).