[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

C163H167N9O37S3 — CID 172981526

IUPAC[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
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c3ccc(OC(=O)C(=C)C)cc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c3ccc(OCCCCCCOC(=O)C=C)cc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(OC(=O)C(=C)C)c2/C=N/Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C59H63N3O13S.C54H53N3O12S.C50H51N3O12S/c1-4-53(63)71-36-18-10-7-15-33-68-45-27-23-42(24-28-45)57(66)74-51-39-44(41-60-62-59-61-50-21-13-14-22-52(50)76-59)56(48-32-31-47(40-49(48)51)70-35-17-9-12-20-38-73-55(65)6-3)75-58(67)43-25-29-46(30-26-43)69-34-16-8-11-19-37-72-54(64)5-2;1-5-48(58)65-31-15-9-7-13-29-63-40-23-19-37(20-24-40)52(61)68-46-33-39(35-55-57-54-56-45-17-11-12-18-47(45)70-54)50(43-28-27-42(34-44(43)46)67-51(60)36(3)4)69-53(62)38-21-25-41(26-22-38)64-30-14-8-10-16-32-66-49(59)6-2;1-5-44(54)61-31-15-9-7-13-29-59-37-23-19-35(20-24-37)48(57)63-41-27-28-42(64-49(58)36-21-25-38(26-22-36)60-30-14-8-10-16-32-62-45(55)6-2)46(65-47(56)34(3)4)39(41)33-51-53-50-52-40-17-11-12-18-43(40)66-50/h4-6,13-14,21-32,39-41H,1-3,7-12,15-20,33-38H2,(H,61,62);5-6,11-12,17-28,33-35H,1-3,7-10,13-16,29-32H2,4H3,(H,56,57);5-6,11-12,17-28,33H,1-3,7-10,13-16,29-32H2,4H3,(H,52,53)/b60-41+;55-35+;51-33+
InChIKeyWNGFFNBZOSFFEB-ZZCHRXMKSA-N
MW2940.36 g/mol
LogP33.49
Rot. Bonds88

About [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

[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 (PubChem CID 172981526) has the molecular formula C163H167N9O37S3 and a molecular weight of 2940.36 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID172981526
Molecular FormulaC163H167N9O37S3
Molecular Weight2940.36 g/mol
Exact Mass2938.06
IUPAC Name[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
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c3ccc(OC(=O)C(=C)C)cc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c3ccc(OCCCCCCOC(=O)C=C)cc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(OC(=O)C(=C)C)c2/C=N/Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C59H63N3O13S.C54H53N3O12S.C50H51N3O12S/c1-4-53(63)71-36-18-10-7-15-33-68-45-27-23-42(24-28-45)57(66)74-51-39-44(41-60-62-59-61-50-21-13-14-22-52(50)76-59)56(48-32-31-47(40-49(48)51)70-35-17-9-12-20-38-73-55(65)6-3)75-58(67)43-25-29-46(30-26-43)69-34-16-8-11-19-37-72-54(64)5-2;1-5-48(58)65-31-15-9-7-13-29-63-40-23-19-37(20-24-40)52(61)68-46-33-39(35-55-57-54-56-45-17-11-12-18-47(45)70-54)50(43-28-27-42(34-44(43)46)67-51(60)36(3)4)69-53(62)38-21-25-41(26-22-38)64-30-14-8-10-16-32-66-49(59)6-2;1-5-44(54)61-31-15-9-7-13-29-59-37-23-19-35(20-24-37)48(57)63-41-27-28-42(64-49(58)36-21-25-38(26-22-36)60-30-14-8-10-16-32-62-45(55)6-2)46(65-47(56)34(3)4)39(41)33-51-53-50-52-40-17-11-12-18-43(40)66-50/h4-6,13-14,21-32,39-41H,1-3,7-12,15-20,33-38H2,(H,61,62);5-6,11-12,17-28,33-35H,1-3,7-10,13-16,29-32H2,4H3,(H,56,57);5-6,11-12,17-28,33H,1-3,7-10,13-16,29-32H2,4H3,(H,52,53)/b60-41+;55-35+;51-33+
InChIKeyWNGFFNBZOSFFEB-ZZCHRXMKSA-N
XLogP33.49
TPSA570.95 Ų
H-Bond Donors3
H-Bond Acceptors49
Rotatable Bonds88
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002940.36
LogP ≤ 533.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1049

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 [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 with MolForge

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Related Compounds

[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
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[5-(2-methylprop-2-enoyloxy)-6-prop-2-enoyloxyhexoxy]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 172973428
[3-(2-methylprop-2-enoyloxy)-5-[(E)-[[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-(6-prop-2-enoyloxyhexoxy)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[(E)-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]hydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-(6-prop-2-enoyloxyhexoxy)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(E)-[[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]hydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 172921922
[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
[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-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 172917732
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
[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[(E)-([1,3]thiazolo[4,5-b]pyrazin-2-ylhydrazinylidene)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 172924055
[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
[4-[4-(6-formyloxyhexoxy)benzoyl]oxy-3-[(E)-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]naphthalen-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134550908
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
[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235678

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c3ccc(OC(=O)C(=C)C)cc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cc(/C=N/Nc3nc4ccccc4s3)c(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c3ccc(OCCCCCCOC(=O)C=C)cc23)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(OC(=O)C(=C)C)c2/C=N/Nc2nc3ccccc3s2)cc1.
What is the InChIKey of [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?
The InChIKey is WNGFFNBZOSFFEB-ZZCHRXMKSA-N. The full InChI is InChI=1S/C59H63N3O13S.C54H53N3O12S.C50H51N3O12S/c1-4-53(63)71-36-18-10-7-15-33-68-45-27-23-42(24-28-45)57(66)74-51-39-44(41-60-62-59-61-50-21-13-14-22-52(50)76-59)56(48-32-31-47(40-49(48)51)70-35-17-9-12-20-38-73-55(65)6-3)75-58(67)43-25-29-46(30-26-43)69-34-16-8-11-19-37-72-54(64)5-2;1-5-48(58)65-31-15-9-7-13-29-63-40-23-19-37(20-24-40)52(61)68-46-33-39(35-55-57-54-56-45-17-11-12-18-47(45)70-54)50(43-28-27-42(34-44(43)46)67-51(60)36(3)4)69-53(62)38-21-25-41(26-22-38)64-30-14-8-10-16-32-66-49(59)6-2;1-5-44(54)61-31-15-9-7-13-29-59-37-23-19-35(20-24-37)48(57)63-41-27-28-42(64-49(58)36-21-25-38(26-22-36)60-30-14-8-10-16-32-62-45(55)6-2)46(65-47(56)34(3)4)39(41)33-51-53-50-52-40-17-11-12-18-43(40)66-50/h4-6,13-14,21-32,39-41H,1-3,7-12,15-20,33-38H2,(H,61,62);5-6,11-12,17-28,33-35H,1-3,7-10,13-16,29-32H2,4H3,(H,56,57);5-6,11-12,17-28,33H,1-3,7-10,13-16,29-32H2,4H3,(H,52,53)/b60-41+;55-35+;51-33+.
What are the key properties of [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?
[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 has a molecular weight of 2940.36 g/mol, XLogP of 33.49, 88 rotatable bonds, 3 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 172981526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).