4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C21H18N2O5S2 — CID 4999542

IUPAC4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESCOc1ccc(C=C2SC(=O)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=S)cc1
InChIInChI=1S/C21H18N2O5S2/c1-28-16-8-2-13(3-9-16)12-17-19(29)23(21(27)30-17)11-10-18(24)22-15-6-4-14(5-7-15)20(25)26/h2-9,12H,10-11H2,1H3,(H,22,24)(H,25,26)
InChIKeyLHRHGXUZCIVCHT-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.26
Rot. Bonds7

About 4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 4999542) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
PubChem CID4999542
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Name4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESCOc1ccc(C=C2SC(=O)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=S)cc1
InChIInChI=1S/C21H18N2O5S2/c1-28-16-8-2-13(3-9-16)12-17-19(29)23(21(27)30-17)11-10-18(24)22-15-6-4-14(5-7-15)20(25)26/h2-9,12H,10-11H2,1H3,(H,22,24)(H,25,26)
InChIKeyLHRHGXUZCIVCHT-UHFFFAOYSA-N
XLogP4.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348231
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6198769
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 1382702
methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 1382718
N-(4-methoxyphenyl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1360433
4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2939196
3-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2769907
3-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 1365669
N-(4-methoxyphenyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203467
3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 2769853
N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1356906
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
CID 4759055

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The IUPAC name of 4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 4999542) is 4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is COc1ccc(C=C2SC(=O)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=S)cc1.
What is the InChIKey of 4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The InChIKey is LHRHGXUZCIVCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c1-28-16-8-2-13(3-9-16)12-17-19(29)23(21(27)30-17)11-10-18(24)22-15-6-4-14(5-7-15)20(25)26/h2-9,12H,10-11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 4999542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).