5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C24H22N2O10S2 — CID 158844505

IUPAC5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)NC2=O)cc(OC)c1O.COc1cc(C=C2SC(=O)NC2=O)cc(OC)c1O
InChIInChI=1S/2C12H11NO5S/c2*1-17-7-3-6(4-8(18-2)10(7)14)5-9-11(15)13-12(16)19-9/h2*3-5,14H,1-2H3,(H,13,15,16)
InChIKeyIYQQANYAWAZHFZ-UHFFFAOYSA-N
MW562.58 g/mol
LogP3.47
Rot. Bonds6

About 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 158844505) has the molecular formula C24H22N2O10S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID158844505
Molecular FormulaC24H22N2O10S2
Molecular Weight562.58 g/mol
Exact Mass562.07
IUPAC Name5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)NC2=O)cc(OC)c1O.COc1cc(C=C2SC(=O)NC2=O)cc(OC)c1O
InChIInChI=1S/2C12H11NO5S/c2*1-17-7-3-6(4-8(18-2)10(7)14)5-9-11(15)13-12(16)19-9/h2*3-5,14H,1-2H3,(H,13,15,16)
InChIKeyIYQQANYAWAZHFZ-UHFFFAOYSA-N
XLogP3.47
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 140632499
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844355
5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 123616506
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 16627391
2-(4-bromophenyl)imino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135525046
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664112
5-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74062718

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 158844505) is 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)NC2=O)cc(OC)c1O.COc1cc(C=C2SC(=O)NC2=O)cc(OC)c1O.
What is the InChIKey of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IYQQANYAWAZHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11NO5S/c2*1-17-7-3-6(4-8(18-2)10(7)14)5-9-11(15)13-12(16)19-9/h2*3-5,14H,1-2H3,(H,13,15,16).
What are the key properties of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 562.58 g/mol, XLogP of 3.47, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 158844505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).