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

C22H22N2O5S2 — CID 3137257

IUPAC3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide
SMILESCOc1cc(C=C2SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H22N2O5S2/c1-27-16-11-14(12-17(28-2)20(16)29-3)13-18-21(26)24(22(30)31-18)10-9-19(25)23-15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H,23,25)
InChIKeyLAHFGVXTLPUMTL-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.94
Rot. Bonds8

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

3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide (PubChem CID 3137257) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide
PubChem CID3137257
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide
SMILESCOc1cc(C=C2SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H22N2O5S2/c1-27-16-11-14(12-17(28-2)20(16)29-3)13-18-21(26)24(22(30)31-18)10-9-19(25)23-15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H,23,25)
InChIKeyLAHFGVXTLPUMTL-UHFFFAOYSA-N
XLogP3.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
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-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629543
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6182523
N-(3,4-dimethylphenyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 3137339
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
N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 6393254
3-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629538
3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629544
3-[(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126241972
3-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 3427305
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 16629844
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 2263867

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The IUPAC name of 3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide (CID 3137257) is 3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide is COc1cc(C=C2SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
The InChIKey is LAHFGVXTLPUMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-27-16-11-14(12-17(28-2)20(16)29-3)13-18-21(26)24(22(30)31-18)10-9-19(25)23-15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H,23,25).
What are the key properties of 3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide?
3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide has a molecular weight of 458.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide is sourced from PubChem (CID 3137257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).