ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate

C37H40N4O9S — CID 139846131

IUPACethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate
SMILESCCOC(=O)CON=C1CC(C)(COc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)Oc2c(C)c(C)c(O)c(C)c21
InChIInChI=1S/C37H40N4O9S/c1-7-46-31(42)18-49-40-27-16-37(5,50-34-21(3)20(2)33(43)22(4)32(27)34)19-48-25-12-13-26-28(15-25)41(6)30(38-26)17-47-24-10-8-23(9-11-24)14-29-35(44)39-36(45)51-29/h8-13,15,29,43H,7,14,16-19H2,1-6H3,(H,39,44,45)
InChIKeyOYYBNZAXQXVYMV-UHFFFAOYSA-N
MW716.81 g/mol
LogP5.58
Rot. Bonds12

About ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate

ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate (PubChem CID 139846131) has the molecular formula C37H40N4O9S and a molecular weight of 716.81 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate
PubChem CID139846131
Molecular FormulaC37H40N4O9S
Molecular Weight716.81 g/mol
Exact Mass716.25
IUPAC Nameethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate
SMILESCCOC(=O)CON=C1CC(C)(COc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)Oc2c(C)c(C)c(O)c(C)c21
InChIInChI=1S/C37H40N4O9S/c1-7-46-31(42)18-49-40-27-16-37(5,50-34-21(3)20(2)33(43)22(4)32(27)34)19-48-25-12-13-26-28(15-25)41(6)30(38-26)17-47-24-10-8-23(9-11-24)14-29-35(44)39-36(45)51-29/h8-13,15,29,43H,7,14,16-19H2,1-6H3,(H,39,44,45)
InChIKeyOYYBNZAXQXVYMV-UHFFFAOYSA-N
XLogP5.58
TPSA159.80 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.81
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate with MolForge

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Related Compounds

Efatutazone
CID 9832447
Efatutazone Dihydrochloride
CID 16719220
5-[[4-[[6-(3-Tert-butyl-4-hydroxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86758441
O-Demethyl rivoglitazone
CID 21137753
2,4-Thiazolidinedione, 5-hydroxy-5-((4-((6-methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy)phenyl)methyl)-
CID 118753052
Efatutazone dihydrochloride monohydrate
CID 25009213
Efatutazone, (R)-
CID 76962475
Methyl 3-[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate
CID 9831046
Methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]propanoate
CID 9831528
Methyl 2-[bis(4-fluorophenyl)methoxy]-3-[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]propanoate
CID 9875530
2-[(4-Fluorophenyl)methoxy]-3-[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]propanoic acid
CID 9896484
3-[4-[[6-[(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 9917443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate?
The IUPAC name of ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate (CID 139846131) is ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate.
What is the SMILES notation for ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate?
The canonical SMILES for ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate is CCOC(=O)CON=C1CC(C)(COc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)Oc2c(C)c(C)c(O)c(C)c21.
What is the InChIKey of ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate?
The InChIKey is OYYBNZAXQXVYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O9S/c1-7-46-31(42)18-49-40-27-16-37(5,50-34-21(3)20(2)33(43)22(4)32(27)34)19-48-25-12-13-26-28(15-25)41(6)30(38-26)17-47-24-10-8-23(9-11-24)14-29-35(44)39-36(45)51-29/h8-13,15,29,43H,7,14,16-19H2,1-6H3,(H,39,44,45).
What are the key properties of ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate?
ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate has a molecular weight of 716.81 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxymethyl]-6-hydroxy-2,5,7,8-tetramethyl-3H-chromen-4-ylidene]amino]oxyacetate is sourced from PubChem (CID 139846131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).