3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide

C21H20N2O5S — CID 1365629

IUPAC3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
SMILESCOc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H20N2O5S/c1-27-16-9-8-14(12-17(16)28-2)13-18-20(25)23(21(26)29-18)11-10-19(24)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)/b18-13-
InChIKeyIHUQJNWWFPKMFR-AQTBWJFISA-N
MW412.47 g/mol
LogP3.77
Rot. Bonds7

About 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide

3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide (PubChem CID 1365629) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
PubChem CID1365629
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
SMILESCOc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H20N2O5S/c1-27-16-9-8-14(12-17(16)28-2)13-18-20(25)23(21(26)29-18)11-10-19(24)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)/b18-13-
InChIKeyIHUQJNWWFPKMFR-AQTBWJFISA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.77
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 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The IUPAC name of 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide (CID 1365629) is 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide is COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC.
What is the InChIKey of 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The InChIKey is IHUQJNWWFPKMFR-AQTBWJFISA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-27-16-9-8-14(12-17(16)28-2)13-18-20(25)23(21(26)29-18)11-10-19(24)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)/b18-13-.
What are the key properties of 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide has a molecular weight of 412.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide is sourced from PubChem (CID 1365629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).