4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide

C20H18N2O3S2 — CID 1416928

IUPAC4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
SMILESO=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1
InChIInChI=1S/C20H18N2O3S2/c23-16-10-8-15(9-11-16)21-18(24)7-4-12-22-19(25)17(27-20(22)26)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,13,23H,4,7,12H2,(H,21,24)/b17-13+
InChIKeyICDCQPCOQOOGEQ-GHRIWEEISA-N
MW398.51 g/mol
LogP4.01
Rot. Bonds6

About 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide

4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide (PubChem CID 1416928) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide.

Molecular Properties

Compound Name4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
PubChem CID1416928
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
SMILESO=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1
InChIInChI=1S/C20H18N2O3S2/c23-16-10-8-15(9-11-16)21-18(24)7-4-12-22-19(25)17(27-20(22)26)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,13,23H,4,7,12H2,(H,21,24)/b17-13+
InChIKeyICDCQPCOQOOGEQ-GHRIWEEISA-N
XLogP4.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 1923746
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-(3-Hydroxy-phenyl)-4-[5-(4-methoxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-butyramide
CID 1205885
N-(4-hydroxyphenyl)-4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1346847
4-{(5Z)-2,4-dioxo-5-[(2E)-3-phenylprop-2-en-1-ylidene]-1,3-thiazolidin-3-yl}-N-(4-hydroxyphenyl)butanamide
CID 1347715
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

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide?
The IUPAC name of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide (CID 1416928) is 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide.
What is the SMILES notation for 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide?
The canonical SMILES for 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide is O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1.
What is the InChIKey of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide?
The InChIKey is ICDCQPCOQOOGEQ-GHRIWEEISA-N. The full InChI is InChI=1S/C20H18N2O3S2/c23-16-10-8-15(9-11-16)21-18(24)7-4-12-22-19(25)17(27-20(22)26)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,13,23H,4,7,12H2,(H,21,24)/b17-13+.
What are the key properties of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide?
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide has a molecular weight of 398.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide is sourced from PubChem (CID 1416928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).