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

C21H22N2O4S — CID 1498513

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(CNc3cc(C)ccc3C)C2=O)cc1OC
InChIInChI=1S/C21H22N2O4S/c1-13-5-6-14(2)16(9-13)22-12-23-20(24)19(28-21(23)25)11-15-7-8-17(26-3)18(10-15)27-4/h5-11,22H,12H2,1-4H3
InChIKeyIWFJPVPZWFUYOX-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.43
Rot. Bonds6

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

5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1498513) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID1498513
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(CNc3cc(C)ccc3C)C2=O)cc1OC
InChIInChI=1S/C21H22N2O4S/c1-13-5-6-14(2)16(9-13)22-12-23-20(24)19(28-21(23)25)11-15-7-8-17(26-3)18(10-15)27-4/h5-11,22H,12H2,1-4H3
InChIKeyIWFJPVPZWFUYOX-UHFFFAOYSA-N
XLogP4.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)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

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(5-fluoro-2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2262989
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2255129
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 56691826
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126378493
(5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 45105339
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126183283
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
CID 75538988
2-[(5Z)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 158817313
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 4757993
2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126281903
(5Z)-5-[(3-methoxyphenyl)methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 98207840

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione (CID 1498513) is 5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(C=C2SC(=O)N(CNc3cc(C)ccc3C)C2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IWFJPVPZWFUYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-5-6-14(2)16(9-13)22-12-23-20(24)19(28-21(23)25)11-15-7-8-17(26-3)18(10-15)27-4/h5-11,22H,12H2,1-4H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 398.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1498513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).