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

C21H20N2O5S2 — CID 16629543

IUPAC3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
SMILESCOc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1O
InChIInChI=1S/C21H20N2O5S2/c1-27-15-10-13(11-16(28-2)19(15)25)12-17-20(26)23(21(29)30-17)9-8-18(24)22-14-6-4-3-5-7-14/h3-7,10-12,25H,8-9H2,1-2H3,(H,22,24)/b17-12-
InChIKeyOLNHMGLJKAHICN-ATVHPVEESA-N
MW444.53 g/mol
LogP3.64
Rot. Bonds7

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

3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide (PubChem CID 16629543) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
PubChem CID16629543
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
SMILESCOc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1O
InChIInChI=1S/C21H20N2O5S2/c1-27-15-10-13(11-16(28-2)19(15)25)12-17-20(26)23(21(29)30-17)9-8-18(24)22-14-6-4-3-5-7-14/h3-7,10-12,25H,8-9H2,1-2H3,(H,22,24)/b17-12-
InChIKeyOLNHMGLJKAHICN-ATVHPVEESA-N
XLogP3.64
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[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-phenylpropanamide
CID 6182523
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 16629844
6-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
CID 16630733
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-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629538
3-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 3427305
N-(3,4-dimethylphenyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 3137339
N-(4-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2850797
(5E)-3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1214175
3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871396

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The IUPAC name of 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide (CID 16629543) is 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide is COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1O.
What is the InChIKey of 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The InChIKey is OLNHMGLJKAHICN-ATVHPVEESA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-27-15-10-13(11-16(28-2)19(15)25)12-17-20(26)23(21(29)30-17)9-8-18(24)22-14-6-4-3-5-7-14/h3-7,10-12,25H,8-9H2,1-2H3,(H,22,24)/b17-12-.
What are the key properties of 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide has a molecular weight of 444.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide is sourced from PubChem (CID 16629543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).