N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C40H46N4O7S — CID 142022114

IUPACN-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESC=CC(=C)N=C.CC.Cc1c(C)c2c(c(C)c1O)C(=O)CC(C)(COc1ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c1)O2
InChIInChI=1S/C33H33N3O7S.C5H7N.C2H6/c1-17-18(2)30-28(19(3)29(17)38)25(37)14-33(4,43-30)16-42-22-10-11-23-24(13-22)36(5)27(34-23)15-41-21-8-6-20(7-9-21)12-26-31(39)35-32(40)44-26;1-4-5(2)6-3;1-2/h6-11,13,26,38H,12,14-16H2,1-5H3,(H,35,39,40);4H,1-3H2;1-2H3
InChIKeyYDFNLIMLWPMIMR-UHFFFAOYSA-N
MW726.90 g/mol
LogP7.89
Rot. Bonds10

About N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 142022114) has the molecular formula C40H46N4O7S and a molecular weight of 726.90 g/mol. Its IUPAC name is N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound NameN-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID142022114
Molecular FormulaC40H46N4O7S
Molecular Weight726.90 g/mol
Exact Mass726.31
IUPAC NameN-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESC=CC(=C)N=C.CC.Cc1c(C)c2c(c(C)c1O)C(=O)CC(C)(COc1ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c1)O2
InChIInChI=1S/C33H33N3O7S.C5H7N.C2H6/c1-17-18(2)30-28(19(3)29(17)38)25(37)14-33(4,43-30)16-42-22-10-11-23-24(13-22)36(5)27(34-23)15-41-21-8-6-20(7-9-21)12-26-31(39)35-32(40)44-26;1-4-5(2)6-3;1-2/h6-11,13,26,38H,12,14-16H2,1-5H3,(H,35,39,40);4H,1-3H2;1-2H3
InChIKeyYDFNLIMLWPMIMR-UHFFFAOYSA-N
XLogP7.89
TPSA141.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione 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
Efatutazone dihydrochloride monohydrate
CID 25009213
Efatutazone, (R)-
CID 76962475
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
2,4-Difluoro-N-[4-[2-[4-(2,4-dioxothiazolidin-5-ylmethyl)phenoxymethyl]-1-methyl-1H-benzimidazol-6-yloxy]phenyl]benzamide
CID 18537619
Efatutazone, (S)-
CID 76962477
[2-[3-[2-[[4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)phenyl]methylurea
CID 145850435
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]propanoic acid
CID 9874748
Ethyl 2-ethoxy-3-[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]propanoate
CID 9809171

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 142022114) is N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is C=CC(=C)N=C.CC.Cc1c(C)c2c(c(C)c1O)C(=O)CC(C)(COc1ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c1)O2.
What is the InChIKey of N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is YDFNLIMLWPMIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O7S.C5H7N.C2H6/c1-17-18(2)30-28(19(3)29(17)38)25(37)14-33(4,43-30)16-42-22-10-11-23-24(13-22)36(5)27(34-23)15-41-21-8-6-20(7-9-21)12-26-31(39)35-32(40)44-26;1-4-5(2)6-3;1-2/h6-11,13,26,38H,12,14-16H2,1-5H3,(H,35,39,40);4H,1-3H2;1-2H3.
What are the key properties of N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 726.90 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-ylmethanimine;ethane;5-[[4-[[6-[(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142022114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).