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

C21H20N2O4S2 — CID 6182523

IUPAC3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
SMILESCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H20N2O4S2/c1-26-16-9-8-14(12-17(16)27-2)13-18-20(25)23(21(28)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-
InChIKeyTZUBTEVGLAHUSX-AQTBWJFISA-N
MW428.54 g/mol
LogP3.93
Rot. Bonds7

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

3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide (PubChem CID 6182523) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
PubChem CID6182523
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
SMILESCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H20N2O4S2/c1-26-16-9-8-14(12-17(16)27-2)13-18-20(25)23(21(28)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-
InChIKeyTZUBTEVGLAHUSX-AQTBWJFISA-N
XLogP3.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide
CID 78223170
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide
CID 1231366
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629543
3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 3137257
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 2263867
3-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 3427305
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide
CID 4758369
4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 2269168
6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]hexanehydrazide
CID 6203699
N-(4-chlorophenyl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4758202
2-carboxy-5-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenolate
CID 54717643
N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203596

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The IUPAC name of 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide (CID 6182523) is 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide is COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1OC.
What is the InChIKey of 3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The InChIKey is TZUBTEVGLAHUSX-AQTBWJFISA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-26-16-9-8-14(12-17(16)27-2)13-18-20(25)23(21(28)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]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide has a molecular weight of 428.54 g/mol, XLogP of 3.93, 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]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide is sourced from PubChem (CID 6182523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).