[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C103H94N12O19S4 — CID 172962687

IUPAC[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)CCCCCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C55H54N6O9S2.C48H40N6O10S2/c1-3-42(62)18-10-6-5-7-15-31-66-43-27-23-38(24-28-43)52(64)69-47-34-41(37-57-61-55-59-46-20-12-14-22-50(46)72-55)48(35-40(47)36-56-60-54-58-45-19-11-13-21-49(45)71-54)70-53(65)39-25-29-44(30-26-39)67-32-16-8-9-17-33-68-51(63)4-2;1-3-43(55)61-25-9-23-59-35-19-15-31(16-20-35)45(57)63-39-27-34(30-50-54-48-52-38-12-6-8-14-42(38)66-48)40(28-33(39)29-49-53-47-51-37-11-5-7-13-41(37)65-47)64-46(58)32-17-21-36(22-18-32)60-24-10-26-62-44(56)4-2/h3-4,11-14,19-30,34-37H,1-2,5-10,15-18,31-33H2,(H,58,60)(H,59,61);3-8,11-22,27-30H,1-2,9-10,23-26H2,(H,51,53)(H,52,54)/b56-36+,57-37+;49-29+,50-30+
InChIKeyCFXCDTITUMONSZ-CVUVLTQMSA-N
MW1932.22 g/mol
LogP21.61
Rot. Bonds51

About [2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 172962687) has the molecular formula C103H94N12O19S4 and a molecular weight of 1932.22 g/mol. Its IUPAC name is [2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID172962687
Molecular FormulaC103H94N12O19S4
Molecular Weight1932.22 g/mol
Exact Mass1930.56
IUPAC Name[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)CCCCCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C55H54N6O9S2.C48H40N6O10S2/c1-3-42(62)18-10-6-5-7-15-31-66-43-27-23-38(24-28-43)52(64)69-47-34-41(37-57-61-55-59-46-20-12-14-22-50(46)72-55)48(35-40(47)36-56-60-54-58-45-19-11-13-21-49(45)71-54)70-53(65)39-25-29-44(30-26-39)67-32-16-8-9-17-33-68-51(63)4-2;1-3-43(55)61-25-9-23-59-35-19-15-31(16-20-35)45(57)63-39-27-34(30-50-54-48-52-38-12-6-8-14-42(38)66-48)40(28-33(39)29-49-53-47-51-37-11-5-7-13-41(37)65-47)64-46(58)32-17-21-36(22-18-32)60-24-10-26-62-44(56)4-2/h3-4,11-14,19-30,34-37H,1-2,5-10,15-18,31-33H2,(H,58,60)(H,59,61);3-8,11-22,27-30H,1-2,9-10,23-26H2,(H,51,53)(H,52,54)/b56-36+,57-37+;49-29+,50-30+
InChIKeyCFXCDTITUMONSZ-CVUVLTQMSA-N
XLogP21.61
TPSA387.21 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds51
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001932.22
LogP ≤ 521.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

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 [2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate with MolForge

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Related Compounds

[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
1,3-benzothiazol-2-ylhydrazine;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2,5-diformyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2,5-dihydroxyterephthalaldehyde;4-(3-prop-2-enoyloxypropoxy)benzoic acid
CID 172974507
[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235678
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 172917732
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 140915674
[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
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-7-(2-methylprop-2-enoyloxy)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-3-(2-methylprop-2-enoyloxy)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-7-(6-prop-2-enoyloxyhexoxy)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 172981526
2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 122417029
[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;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172972126
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-dioxo-4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]phenyl] 3-(3-oxopent-4-enoxy)-4-(prop-2-enoyloxymethoxy)benzoate
CID 140915672
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-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate
CID 172940961

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of [2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 172962687) is [2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for [2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for [2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)CCCCCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1.
What is the InChIKey of [2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is CFXCDTITUMONSZ-CVUVLTQMSA-N. The full InChI is InChI=1S/C55H54N6O9S2.C48H40N6O10S2/c1-3-42(62)18-10-6-5-7-15-31-66-43-27-23-38(24-28-43)52(64)69-47-34-41(37-57-61-55-59-46-20-12-14-22-50(46)72-55)48(35-40(47)36-56-60-54-58-45-19-11-13-21-49(45)71-54)70-53(65)39-25-29-44(30-26-39)67-32-16-8-9-17-33-68-51(63)4-2;1-3-43(55)61-25-9-23-59-35-19-15-31(16-20-35)45(57)63-39-27-34(30-50-54-48-52-38-12-6-8-14-42(38)66-48)40(28-33(39)29-49-53-47-51-37-11-5-7-13-41(37)65-47)64-46(58)32-17-21-36(22-18-32)60-24-10-26-62-44(56)4-2/h3-4,11-14,19-30,34-37H,1-2,5-10,15-18,31-33H2,(H,58,60)(H,59,61);3-8,11-22,27-30H,1-2,9-10,23-26H2,(H,51,53)(H,52,54)/b56-36+,57-37+;49-29+,50-30+.
What are the key properties of [2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 1932.22 g/mol, XLogP of 21.61, 51 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(8-oxodec-9-enoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2,5-bis[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 172962687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).