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

C20H18N2O2S2 — CID 1356836

IUPAC4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
SMILESO=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1
InChIInChI=1S/C20H18N2O2S2/c23-18(21-16-10-5-2-6-11-16)12-7-13-22-19(24)17(26-20(22)25)14-15-8-3-1-4-9-15/h1-6,8-11,14H,7,12-13H2,(H,21,23)/b17-14+
InChIKeyCLVUXPMGRSDELA-SAPNQHFASA-N
MW382.51 g/mol
LogP4.31
Rot. Bonds6

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

4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide (PubChem CID 1356836) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide.

Molecular Properties

Compound Name4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
PubChem CID1356836
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Name4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
SMILESO=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1
InChIInChI=1S/C20H18N2O2S2/c23-18(21-16-10-5-2-6-11-16)12-7-13-22-19(24)17(26-20(22)25)14-15-8-3-1-4-9-15/h1-6,8-11,14H,7,12-13H2,(H,21,23)/b17-14+
InChIKeyCLVUXPMGRSDELA-SAPNQHFASA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1416933
6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 4758922
6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 16630657
3-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629538
N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630151
N-(4-hydroxyphenyl)-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630298
methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203839
3-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
CID 40891105
3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629544
N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334
5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid
CID 34063887
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 16630302

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide?
The IUPAC name of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide (CID 1356836) is 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide.
What is the SMILES notation for 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide?
The canonical SMILES for 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide is O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1.
What is the InChIKey of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide?
The InChIKey is CLVUXPMGRSDELA-SAPNQHFASA-N. The full InChI is InChI=1S/C20H18N2O2S2/c23-18(21-16-10-5-2-6-11-16)12-7-13-22-19(24)17(26-20(22)25)14-15-8-3-1-4-9-15/h1-6,8-11,14H,7,12-13H2,(H,21,23)/b17-14+.
What are the key properties of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide?
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide has a molecular weight of 382.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylbutanamide is sourced from PubChem (CID 1356836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).