4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide

C22H20N2O4S — CID 1347715

IUPAC4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
SMILESO=C(CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H20N2O4S/c25-18-13-11-17(12-14-18)23-20(26)10-5-15-24-21(27)19(29-22(24)28)9-4-8-16-6-2-1-3-7-16/h1-4,6-9,11-14,25H,5,10,15H2,(H,23,26)/b8-4+,19-9-
InChIKeyGMUUGQDQBNULBP-DURWOYGOSA-N
MW408.48 g/mol
LogP4.40
Rot. Bonds7

About 4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide

4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide (PubChem CID 1347715) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide.

Molecular Properties

Compound Name4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
PubChem CID1347715
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
SMILESO=C(CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H20N2O4S/c25-18-13-11-17(12-14-18)23-20(26)10-5-15-24-21(27)19(29-22(24)28)9-4-8-16-6-2-1-3-7-16/h1-4,6-9,11-14,25H,5,10,15H2,(H,23,26)/b8-4+,19-9-
InChIKeyGMUUGQDQBNULBP-DURWOYGOSA-N
XLogP4.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)-N-(2-hydroxyphenyl)butanamide
CID 1416926
2-{(5Z)-2,4-dioxo-5-[(2E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl}-N-(3-hydroxyphenyl)acetamide
CID 1383553
(Z)-5-(4-(dimethylamino)benzylidene)-3-(4-hydroxyphenyl)-2-thioxothiazolidin-4-one
CID 1417792
N-(4-hydroxyphenyl)-4-[5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanamide
CID 1346846
N-(2-hydroxyphenyl)-3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1991419
(2E,5Z)-5-(4-(dimethylamino)benzylidene)-2-((4-hydroxyphenyl)imino)thiazolidin-4-one
CID 135498601
N-(4-hydroxyphenyl)-4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1346847
N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1356906
N-(4-hydroxyphenyl)-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1356907
N-(4-Hydroxy-phenyl)-3-[5-(3-methoxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionamide
CID 1360629
(Z)-4-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)-N-(2-hydroxyphenyl)butanamide
CID 1416927
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 1416928

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide?
The IUPAC name of 4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide (CID 1347715) is 4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide.
What is the SMILES notation for 4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide?
The canonical SMILES for 4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide is O=C(CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(O)cc1.
What is the InChIKey of 4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide?
The InChIKey is GMUUGQDQBNULBP-DURWOYGOSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-18-13-11-17(12-14-18)23-20(26)10-5-15-24-21(27)19(29-22(24)28)9-4-8-16-6-2-1-3-7-16/h1-4,6-9,11-14,25H,5,10,15H2,(H,23,26)/b8-4+,19-9-.
What are the key properties of 4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide?
4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide has a molecular weight of 408.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide is sourced from PubChem (CID 1347715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).