5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol

C56H56N6O10S2 — CID 144678912

IUPAC5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol
SMILESCc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)c(C)c(C)c1O.Cc1ccc(OCc2nc3ccc(Oc4cc(C)c(O)c(C)c4C)cc3n2C)cc1.O=C1CSC(=O)N1
InChIInChI=1S/C28H27N3O5S.C25H26N2O3.C3H3NO2S/c1-15-11-23(16(2)17(3)26(15)32)36-20-9-10-21-22(13-20)31(4)25(29-21)14-35-19-7-5-18(6-8-19)12-24-27(33)30-28(34)37-24;1-15-6-8-19(9-7-15)29-14-24-26-21-11-10-20(13-22(21)27(24)5)30-23-12-16(2)25(28)18(4)17(23)3;5-2-1-7-3(6)4-2/h5-11,13,24,32H,12,14H2,1-4H3,(H,30,33,34);6-13,28H,14H2,1-5H3;1H2,(H,4,5,6)
InChIKeyJQXYRUJTBCWWFB-UHFFFAOYSA-N
MW1037.23 g/mol
LogP11.32
Rot. Bonds12

About 5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol

5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol (PubChem CID 144678912) has the molecular formula C56H56N6O10S2 and a molecular weight of 1037.23 g/mol. Its IUPAC name is 5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol.

Molecular Properties

Compound Name5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol
PubChem CID144678912
Molecular FormulaC56H56N6O10S2
Molecular Weight1037.23 g/mol
Exact Mass1036.35
IUPAC Name5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol
SMILESCc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)c(C)c(C)c1O.Cc1ccc(OCc2nc3ccc(Oc4cc(C)c(O)c(C)c4C)cc3n2C)cc1.O=C1CSC(=O)N1
InChIInChI=1S/C28H27N3O5S.C25H26N2O3.C3H3NO2S/c1-15-11-23(16(2)17(3)26(15)32)36-20-9-10-21-22(13-20)31(4)25(29-21)14-35-19-7-5-18(6-8-19)12-24-27(33)30-28(34)37-24;1-15-6-8-19(9-7-15)29-14-24-26-21-11-10-20(13-22(21)27(24)5)30-23-12-16(2)25(28)18(4)17(23)3;5-2-1-7-3(6)4-2/h5-11,13,24,32H,12,14H2,1-4H3,(H,30,33,34);6-13,28H,14H2,1-5H3;1H2,(H,4,5,6)
InChIKeyJQXYRUJTBCWWFB-UHFFFAOYSA-N
XLogP11.32
TPSA205.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.23
LogP ≤ 511.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol?
The IUPAC name of 5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol (CID 144678912) is 5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol.
What is the SMILES notation for 5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol?
The canonical SMILES for 5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol is Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)c(C)c(C)c1O.Cc1ccc(OCc2nc3ccc(Oc4cc(C)c(O)c(C)c4C)cc3n2C)cc1.O=C1CSC(=O)N1.
What is the InChIKey of 5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol?
The InChIKey is JQXYRUJTBCWWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S.C25H26N2O3.C3H3NO2S/c1-15-11-23(16(2)17(3)26(15)32)36-20-9-10-21-22(13-20)31(4)25(29-21)14-35-19-7-5-18(6-8-19)12-24-27(33)30-28(34)37-24;1-15-6-8-19(9-7-15)29-14-24-26-21-11-10-20(13-22(21)27(24)5)30-23-12-16(2)25(28)18(4)17(23)3;5-2-1-7-3(6)4-2/h5-11,13,24,32H,12,14H2,1-4H3,(H,30,33,34);6-13,28H,14H2,1-5H3;1H2,(H,4,5,6).
What are the key properties of 5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol?
5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol has a molecular weight of 1037.23 g/mol, XLogP of 11.32, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[6-(4-hydroxy-2,3,5-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione;2,3,6-trimethyl-4-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenol is sourced from PubChem (CID 144678912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).