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

C21H20N2O3S2 — CID 1346846

IUPACN-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C21H20N2O3S2/c1-14-4-6-15(7-5-14)13-18-20(26)23(21(27)28-18)12-2-3-19(25)22-16-8-10-17(24)11-9-16/h4-11,13,24H,2-3,12H2,1H3,(H,22,25)/b18-13+
InChIKeyKHQDGDMVFGTXLC-QGOAFFKASA-N
MW412.54 g/mol
LogP4.32
Rot. Bonds6

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

N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 1346846) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID1346846
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC NameN-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
InChIInChI=1S/C21H20N2O3S2/c1-14-4-6-15(7-5-14)13-18-20(26)23(21(27)28-18)12-2-3-19(25)22-16-8-10-17(24)11-9-16/h4-11,13,24H,2-3,12H2,1H3,(H,22,25)/b18-13+
InChIKeyKHQDGDMVFGTXLC-QGOAFFKASA-N
XLogP4.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.32
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
(Z)-5-(4-(dimethylamino)benzylidene)-3-(4-hydroxyphenyl)-2-thioxothiazolidin-4-one
CID 1417792
3-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1346721
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
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

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 1346846) is N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is KHQDGDMVFGTXLC-QGOAFFKASA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-14-4-6-15(7-5-14)13-18-20(26)23(21(27)28-18)12-2-3-19(25)22-16-8-10-17(24)11-9-16/h4-11,13,24H,2-3,12H2,1H3,(H,22,25)/b18-13+.
What are the key properties of N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 412.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 1346846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).