5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C12H11NO3S — CID 54114505

IUPAC5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)NC2=O)cc1C
InChIInChI=1S/C12H11NO3S/c1-7-5-8(3-4-9(7)16-2)6-10-11(14)13-12(15)17-10/h3-6H,1-2H3,(H,13,14,15)
InChIKeyNJKCGNLNRWYSFL-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.33
Rot. Bonds2

About 5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 54114505) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID54114505
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)NC2=O)cc1C
InChIInChI=1S/C12H11NO3S/c1-7-5-8(3-4-9(7)16-2)6-10-11(14)13-12(15)17-10/h3-6H,1-2H3,(H,13,14,15)
InChIKeyNJKCGNLNRWYSFL-UHFFFAOYSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
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
(5Z)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135904986
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428
(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 16634004
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
[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
(5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2277908
(5E)-2-(4-ethoxyphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137139130
(5Z)-5-[[4-(2-cyclohexylethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836609
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 54114505) is 5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(C=C2SC(=O)NC2=O)cc1C.
What is the InChIKey of 5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NJKCGNLNRWYSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-7-5-8(3-4-9(7)16-2)6-10-11(14)13-12(15)17-10/h3-6H,1-2H3,(H,13,14,15).
What are the key properties of 5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 249.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54114505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).