4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C42H43N3O9S — CID 126658696

IUPAC4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC=O)cc3/C=N/N(CC#CC)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C42H43N3O9S/c1-3-5-24-45(42-44-36-12-8-9-13-38(36)55-42)43-28-32-27-35(52-29-46)22-23-37(32)54-41(49)31-16-14-30(15-17-31)40(48)53-34-20-18-33(19-21-34)50-25-10-6-7-11-26-51-39(47)4-2/h4,8-9,12-13,18-23,27-31H,2,6-7,10-11,14-17,24-26H2,1H3/b43-28+
InChIKeyIUAJQVUQAPIALT-PNHGISFSSA-N
MW765.88 g/mol
LogP7.68
Rot. Bonds19

About 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 126658696) has the molecular formula C42H43N3O9S and a molecular weight of 765.88 g/mol. Its IUPAC name is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID126658696
Molecular FormulaC42H43N3O9S
Molecular Weight765.88 g/mol
Exact Mass765.27
IUPAC Name4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC=O)cc3/C=N/N(CC#CC)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C42H43N3O9S/c1-3-5-24-45(42-44-36-12-8-9-13-38(36)55-42)43-28-32-27-35(52-29-46)22-23-37(32)54-41(49)31-16-14-30(15-17-31)40(48)53-34-20-18-33(19-21-34)50-25-10-6-7-11-26-51-39(47)4-2/h4,8-9,12-13,18-23,27-31H,2,6-7,10-11,14-17,24-26H2,1H3/b43-28+
InChIKeyIUAJQVUQAPIALT-PNHGISFSSA-N
XLogP7.68
TPSA142.92 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.88
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

[3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
CID 153475953
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 137395097
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-[[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-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl] 2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-(cyclohexanecarbonyloxy)benzoate
CID 146553166
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-[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-[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-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde
CID 172950171
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-[3-[[1,3-benzothiazol-2-yl-[2-(1,3-dioxan-2-yl)ethyl]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 123823904
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(3,3,4,4,5,5,6,6,6-nonafluorohexyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 135128353

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 126658696) is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC=O)cc3/C=N/N(CC#CC)c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is IUAJQVUQAPIALT-PNHGISFSSA-N. The full InChI is InChI=1S/C42H43N3O9S/c1-3-5-24-45(42-44-36-12-8-9-13-38(36)55-42)43-28-32-27-35(52-29-46)22-23-37(32)54-41(49)31-16-14-30(15-17-31)40(48)53-34-20-18-33(19-21-34)50-25-10-6-7-11-26-51-39(47)4-2/h4,8-9,12-13,18-23,27-31H,2,6-7,10-11,14-17,24-26H2,1H3/b43-28+.
What are the key properties of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 765.88 g/mol, XLogP of 7.68, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 126658696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).