3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione

C67H80N6O8S2 — CID 144678864

IUPAC3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione
SMILESCSC(Cc1ccc(OCc2nc3ccc(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3n2C)cc1)C(=O)NC=O.Cc1ccc(OCc2nc3ccc(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3n2C)cc1.O=C1CSC(=O)N1
InChIInChI=1S/C34H41N3O4S.C30H36N2O2.C3H3NO2S/c1-33(2,3)23-16-24(34(4,5)6)18-27(17-23)41-26-13-14-28-29(19-26)37(7)31(36-28)20-40-25-11-9-22(10-12-25)15-30(42-8)32(39)35-21-38;1-20-9-11-23(12-10-20)33-19-28-31-26-14-13-24(18-27(26)32(28)8)34-25-16-21(29(2,3)4)15-22(17-25)30(5,6)7;5-2-1-7-3(6)4-2/h9-14,16-19,21,30H,15,20H2,1-8H3,(H,35,38,39);9-18H,19H2,1-8H3;1H2,(H,4,5,6)
InChIKeyXNBCKDVYRZREMQ-UHFFFAOYSA-N
MW1161.54 g/mol
LogP14.90
Rot. Bonds15

About 3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione

3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione (PubChem CID 144678864) has the molecular formula C67H80N6O8S2 and a molecular weight of 1161.54 g/mol. Its IUPAC name is 3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione
PubChem CID144678864
Molecular FormulaC67H80N6O8S2
Molecular Weight1161.54 g/mol
Exact Mass1160.55
IUPAC Name3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione
SMILESCSC(Cc1ccc(OCc2nc3ccc(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3n2C)cc1)C(=O)NC=O.Cc1ccc(OCc2nc3ccc(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3n2C)cc1.O=C1CSC(=O)N1
InChIInChI=1S/C34H41N3O4S.C30H36N2O2.C3H3NO2S/c1-33(2,3)23-16-24(34(4,5)6)18-27(17-23)41-26-13-14-28-29(19-26)37(7)31(36-28)20-40-25-11-9-22(10-12-25)15-30(42-8)32(39)35-21-38;1-20-9-11-23(12-10-20)33-19-28-31-26-14-13-24(18-27(26)32(28)8)34-25-16-21(29(2,3)4)15-22(17-25)30(5,6)7;5-2-1-7-3(6)4-2/h9-14,16-19,21,30H,15,20H2,1-8H3,(H,35,38,39);9-18H,19H2,1-8H3;1H2,(H,4,5,6)
InChIKeyXNBCKDVYRZREMQ-UHFFFAOYSA-N
XLogP14.90
TPSA164.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.54
LogP ≤ 514.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-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 3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione (CID 144678864) is 3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione is CSC(Cc1ccc(OCc2nc3ccc(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3n2C)cc1)C(=O)NC=O.Cc1ccc(OCc2nc3ccc(Oc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3n2C)cc1.O=C1CSC(=O)N1.
What is the InChIKey of 3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione?
The InChIKey is XNBCKDVYRZREMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4S.C30H36N2O2.C3H3NO2S/c1-33(2,3)23-16-24(34(4,5)6)18-27(17-23)41-26-13-14-28-29(19-26)37(7)31(36-28)20-40-25-11-9-22(10-12-25)15-30(42-8)32(39)35-21-38;1-20-9-11-23(12-10-20)33-19-28-31-26-14-13-24(18-27(26)32(28)8)34-25-16-21(29(2,3)4)15-22(17-25)30(5,6)7;5-2-1-7-3(6)4-2/h9-14,16-19,21,30H,15,20H2,1-8H3,(H,35,38,39);9-18H,19H2,1-8H3;1H2,(H,4,5,6).
What are the key properties of 3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione?
3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione has a molecular weight of 1161.54 g/mol, XLogP of 14.90, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-(3,5-ditert-butylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]-N-formyl-2-methylsulfanylpropanamide;6-(3,5-ditert-butylphenoxy)-1-methyl-2-[(4-methylphenoxy)methyl]benzimidazole;1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 144678864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).