5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione

C40H42N4O7S2 — CID 123260445

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(C(O)COc2ccc(CC3(C)SC(=O)N(Cc4ccc(C(C)COc5ccc(CC6(C)SC(=O)NC6=O)cc5)nc4)C3=O)cc2)nc1
InChIInChI=1S/C40H42N4O7S2/c1-5-26-10-17-33(42-20-26)34(45)24-51-31-14-8-28(9-15-31)19-40(4)36(47)44(38(49)53-40)22-29-11-16-32(41-21-29)25(2)23-50-30-12-6-27(7-13-30)18-39(3)35(46)43-37(48)52-39/h6-17,20-21,25,34,45H,5,18-19,22-24H2,1-4H3,(H,43,46,48)
InChIKeyVNBDSYWWOJZRFH-UHFFFAOYSA-N
MW754.93 g/mol
LogP6.81
Rot. Bonds15

About 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123260445) has the molecular formula C40H42N4O7S2 and a molecular weight of 754.93 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID123260445
Molecular FormulaC40H42N4O7S2
Molecular Weight754.93 g/mol
Exact Mass754.25
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(C(O)COc2ccc(CC3(C)SC(=O)N(Cc4ccc(C(C)COc5ccc(CC6(C)SC(=O)NC6=O)cc5)nc4)C3=O)cc2)nc1
InChIInChI=1S/C40H42N4O7S2/c1-5-26-10-17-33(42-20-26)34(45)24-51-31-14-8-28(9-15-31)19-40(4)36(47)44(38(49)53-40)22-29-11-16-32(41-21-29)25(2)23-50-30-12-6-27(7-13-30)18-39(3)35(46)43-37(48)52-39/h6-17,20-21,25,34,45H,5,18-19,22-24H2,1-4H3,(H,43,46,48)
InChIKeyVNBDSYWWOJZRFH-UHFFFAOYSA-N
XLogP6.81
TPSA148.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Leriglitazone
CID 4147757
(R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chroman-4-ylcarbamoyl)-5-phenyl-pentanoyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid (3-methyl-pyridin-2-ylmethyl)-amide
CID 503790
(R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chroman-4-ylcarbamoyl)-5-phenyl-pentanoyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid (2,4-dimethyl-pyridin-3-ylmethyl)-amide
CID 503791
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651402
5-(4-(2-(5-Ethylpyridin-2-yl)-2-hydroxyethoxy)benzyl)thiazolidine-2,4-dione
CID 9864268
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651403
(5S)-5-{[4-(2-{5-[(1S)-1-hydroxyethyl]pyridin-2-yl}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione
CID 40636986
N-(Ethyl-(2-pyridyl-5-ethyl)) pioglitazone
CID 17756229
5-((4-(2-(5-Ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-5-hydroxy-2,4-thiazolidinedione
CID 46781869
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 87112248
(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxychroman-4-yl]amino]-5-oxo-pentanoyl]-5,5-dimethyl-N-(2-pyridylmethyl)thiazolidine-4-carboxamide
CID 3006175
(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxychroman-4-yl]amino]-5-oxo-pentanoyl]-5,5-dimethyl-N-(3-pyridylmethyl)thiazolidine-4-carboxamide
CID 3006176

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione (CID 123260445) is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione is CCc1ccc(C(O)COc2ccc(CC3(C)SC(=O)N(Cc4ccc(C(C)COc5ccc(CC6(C)SC(=O)NC6=O)cc5)nc4)C3=O)cc2)nc1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VNBDSYWWOJZRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O7S2/c1-5-26-10-17-33(42-20-26)34(45)24-51-31-14-8-28(9-15-31)19-40(4)36(47)44(38(49)53-40)22-29-11-16-32(41-21-29)25(2)23-50-30-12-6-27(7-13-30)18-39(3)35(46)43-37(48)52-39/h6-17,20-21,25,34,45H,5,18-19,22-24H2,1-4H3,(H,43,46,48).
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 754.93 g/mol, XLogP of 6.81, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methyl-3-[[6-[1-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propan-2-yl]-3-pyridinyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123260445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).