ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene

C47H59N3O8S — CID 142022118

IUPACethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene
SMILESC=C1CC(C)(COc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)Oc2c(C)c(C)c(O)c(C)c21.C=O.CC.CC.COCc1ccccc1
InChIInChI=1S/C34H35N3O6S.C8H10O.2C2H6.CH2O/c1-18-15-34(5,43-31-20(3)19(2)30(38)21(4)29(18)31)17-42-24-11-12-25-26(14-24)37(6)28(35-25)16-41-23-9-7-22(8-10-23)13-27-32(39)36-33(40)44-27;1-9-7-8-5-3-2-4-6-8;3*1-2/h7-12,14,27,38H,1,13,15-17H2,2-6H3,(H,36,39,40);2-6H,7H2,1H3;2*1-2H3;1H2
InChIKeyCJTFTHKAEYJQAV-UHFFFAOYSA-N
MW826.07 g/mol
LogP10.01
Rot. Bonds10

About ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene

ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene (PubChem CID 142022118) has the molecular formula C47H59N3O8S and a molecular weight of 826.07 g/mol. Its IUPAC name is ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene.

Molecular Properties

Compound Nameethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene
PubChem CID142022118
Molecular FormulaC47H59N3O8S
Molecular Weight826.07 g/mol
Exact Mass825.40
IUPAC Nameethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene
SMILESC=C1CC(C)(COc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)Oc2c(C)c(C)c(O)c(C)c21.C=O.CC.CC.COCc1ccccc1
InChIInChI=1S/C34H35N3O6S.C8H10O.2C2H6.CH2O/c1-18-15-34(5,43-31-20(3)19(2)30(38)21(4)29(18)31)17-42-24-11-12-25-26(14-24)37(6)28(35-25)16-41-23-9-7-22(8-10-23)13-27-32(39)36-33(40)44-27;1-9-7-8-5-3-2-4-6-8;3*1-2/h7-12,14,27,38H,1,13,15-17H2,2-6H3,(H,36,39,40);2-6H,7H2,1H3;2*1-2H3;1H2
InChIKeyCJTFTHKAEYJQAV-UHFFFAOYSA-N
XLogP10.01
TPSA138.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.07
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene with MolForge

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Related Compounds

Efatutazone
CID 9832447
Rivoglitazone
CID 3055168
Rivoglitazone hydrochloride
CID 9889104
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
2,4-Thiazolidinedione, 5-((4-((1-methyl-6-(sulfooxy)-1H-benzimidazol-2-yl)methoxy)phenyl)methyl)-
CID 9890581
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
(5S)-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 76964199
Efatutazone dihydrochloride monohydrate
CID 25009213
5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione
CID 118753186
5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-(514C)1,3-thiazolidine-2,4-dione;hydrochloride
CID 118753253

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene?
The IUPAC name of ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene (CID 142022118) is ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene.
What is the SMILES notation for ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene?
The canonical SMILES for ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene is C=C1CC(C)(COc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)Oc2c(C)c(C)c(O)c(C)c21.C=O.CC.CC.COCc1ccccc1.
What is the InChIKey of ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene?
The InChIKey is CJTFTHKAEYJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6S.C8H10O.2C2H6.CH2O/c1-18-15-34(5,43-31-20(3)19(2)30(38)21(4)29(18)31)17-42-24-11-12-25-26(14-24)37(6)28(35-25)16-41-23-9-7-22(8-10-23)13-27-32(39)36-33(40)44-27;1-9-7-8-5-3-2-4-6-8;3*1-2/h7-12,14,27,38H,1,13,15-17H2,2-6H3,(H,36,39,40);2-6H,7H2,1H3;2*1-2H3;1H2.
What are the key properties of ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene?
ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene has a molecular weight of 826.07 g/mol, XLogP of 10.01, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-methylidene-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;methoxymethylbenzene is sourced from PubChem (CID 142022118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).