5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione

C54H52N6O8S2 — CID 144678952

IUPAC5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione
SMILESCc1cc(C)cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)c1.Cc1ccc(OCc2nc3ccc(Oc4cc(C)cc(C)c4)cc3n2C)cc1.O=C1CSC(=O)N1
InChIInChI=1S/C27H25N3O4S.C24H24N2O2.C3H3NO2S/c1-16-10-17(2)12-21(11-16)34-20-8-9-22-23(14-20)30(3)25(28-22)15-33-19-6-4-18(5-7-19)13-24-26(31)29-27(32)35-24;1-16-5-7-19(8-6-16)27-15-24-25-22-10-9-20(14-23(22)26(24)4)28-21-12-17(2)11-18(3)13-21;5-2-1-7-3(6)4-2/h4-12,14,24H,13,15H2,1-3H3,(H,29,31,32);5-14H,15H2,1-4H3;1H2,(H,4,5,6)
InChIKeyQOUKLLJFPKCYIN-UHFFFAOYSA-N
MW977.18 g/mol
LogP11.29
Rot. Bonds12

About 5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione

5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione (PubChem CID 144678952) has the molecular formula C54H52N6O8S2 and a molecular weight of 977.18 g/mol. Its IUPAC name is 5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione
PubChem CID144678952
Molecular FormulaC54H52N6O8S2
Molecular Weight977.18 g/mol
Exact Mass976.33
IUPAC Name5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione
SMILESCc1cc(C)cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)c1.Cc1ccc(OCc2nc3ccc(Oc4cc(C)cc(C)c4)cc3n2C)cc1.O=C1CSC(=O)N1
InChIInChI=1S/C27H25N3O4S.C24H24N2O2.C3H3NO2S/c1-16-10-17(2)12-21(11-16)34-20-8-9-22-23(14-20)30(3)25(28-22)15-33-19-6-4-18(5-7-19)13-24-26(31)29-27(32)35-24;1-16-5-7-19(8-6-16)27-15-24-25-22-10-9-20(14-23(22)26(24)4)28-21-12-17(2)11-18(3)13-21;5-2-1-7-3(6)4-2/h4-12,14,24H,13,15H2,1-3H3,(H,29,31,32);5-14H,15H2,1-4H3;1H2,(H,4,5,6)
InChIKeyQOUKLLJFPKCYIN-UHFFFAOYSA-N
XLogP11.29
TPSA164.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.18
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione (CID 144678952) is 5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione is Cc1cc(C)cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)c1.Cc1ccc(OCc2nc3ccc(Oc4cc(C)cc(C)c4)cc3n2C)cc1.O=C1CSC(=O)N1.
What is the InChIKey of 5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione?
The InChIKey is QOUKLLJFPKCYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S.C24H24N2O2.C3H3NO2S/c1-16-10-17(2)12-21(11-16)34-20-8-9-22-23(14-20)30(3)25(28-22)15-33-19-6-4-18(5-7-19)13-24-26(31)29-27(32)35-24;1-16-5-7-19(8-6-16)27-15-24-25-22-10-9-20(14-23(22)26(24)4)28-21-12-17(2)11-18(3)13-21;5-2-1-7-3(6)4-2/h4-12,14,24H,13,15H2,1-3H3,(H,29,31,32);5-14H,15H2,1-4H3;1H2,(H,4,5,6).
What are the key properties of 5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione?
5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione has a molecular weight of 977.18 g/mol, XLogP of 11.29, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[6-(3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;6-(3,5-dimethylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 144678952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).