2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C21H20N2O6S — CID 126207618

IUPAC2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C21H20N2O6S/c1-28-15-6-3-13(4-7-15)11-22-19(25)12-23-20(26)18(30-21(23)27)10-14-5-8-16(24)17(9-14)29-2/h3-10,24H,11-12H2,1-2H3,(H,22,25)/b18-10-
InChIKeyMREIBJXUDLBQKG-ZDLGFXPLSA-N
MW428.47 g/mol
LogP2.76
Rot. Bonds7

About 2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 126207618) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID126207618
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C21H20N2O6S/c1-28-15-6-3-13(4-7-15)11-22-19(25)12-23-20(26)18(30-21(23)27)10-14-5-8-16(24)17(9-14)29-2/h3-10,24H,11-12H2,1-2H3,(H,22,25)/b18-10-
InChIKeyMREIBJXUDLBQKG-ZDLGFXPLSA-N
XLogP2.76
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126215609
N-[(3-bromophenyl)methyl]-2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 175433657
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 3705894
2-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1229498
2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 44586140
N-(3,5-dimethylphenyl)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126352334
2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126175770
N-(2-bromophenyl)-2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 175433666
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
CID 2894109
(5Z)-3-butyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6528565
tert-butyl 2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490508
3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4591456

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 126207618) is 2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is MREIBJXUDLBQKG-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-28-15-6-3-13(4-7-15)11-22-19(25)12-23-20(26)18(30-21(23)27)10-14-5-8-16(24)17(9-14)29-2/h3-10,24H,11-12H2,1-2H3,(H,22,25)/b18-10-.
What are the key properties of 2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 428.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 126207618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).