N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C23H22N2O2S2 — CID 2066824

IUPACN-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCc1ccc(NC(=O)CCCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1
InChIInChI=1S/C23H22N2O2S2/c1-17-12-14-19(15-13-17)24-21(26)11-6-16-25-22(27)20(29-23(25)28)10-5-9-18-7-3-2-4-8-18/h2-5,7-10,12-15H,6,11,16H2,1H3,(H,24,26)/b9-5+,20-10-
InChIKeyYXNCCBARFBXSBO-DXQMBWDBSA-N
MW422.58 g/mol
LogP5.17
Rot. Bonds7

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

N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 2066824) has the molecular formula C23H22N2O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID2066824
Molecular FormulaC23H22N2O2S2
Molecular Weight422.58 g/mol
Exact Mass422.11
IUPAC NameN-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCc1ccc(NC(=O)CCCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1
InChIInChI=1S/C23H22N2O2S2/c1-17-12-14-19(15-13-17)24-21(26)11-6-16-25-22(27)20(29-23(25)28)10-5-9-18-7-3-2-4-8-18/h2-5,7-10,12-15H,6,11,16H2,1H3,(H,24,26)/b9-5+,20-10-
InChIKeyYXNCCBARFBXSBO-DXQMBWDBSA-N
XLogP5.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.17
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

5-(4-(Dimethylamino)benzylidene)rhodanine
CID 2723826
4-Dimethylaminobenzylidenerhodanine
CID 1273211
4-Thiazolidinone, 5-[[4-(diethylamino)phenyl]methylene]-2-thioxo-
CID 3034543
p-Dimethylaminobenzalrhodanine
CID 1273212
2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(2-methylphenyl)acetamide
CID 3109980
5-{[4-(Dimethylamino)phenyl]methylene}-1,3-thiazolidine-2,4-dione
CID 1641793
4-Thiazolidinone, 5-((4-(diethylamino)phenyl)methylene)-2-thioxo-
CID 1237173
5-(4-Diethylaminobenzylidene)rhodanine
CID 1237172
3-(2-Aminoethyl)-5-(4-(dimethylamino)benzylidene)thiazolidine-2,4-dione
CID 2329349
(5E)-5-(1-ethyl-2(1H)-quinolinylidene)-3-propyl-2-thioxo-1,3-thiazolidin-4-one
CID 3124665
N-[4-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)phenyl]acetamide
CID 3630500
N-(4-methylphenyl)-N-[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]butanamide
CID 942495

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 2066824) is N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is YXNCCBARFBXSBO-DXQMBWDBSA-N. The full InChI is InChI=1S/C23H22N2O2S2/c1-17-12-14-19(15-13-17)24-21(26)11-6-16-25-22(27)20(29-23(25)28)10-5-9-18-7-3-2-4-8-18/h2-5,7-10,12-15H,6,11,16H2,1H3,(H,24,26)/b9-5+,20-10-.
What are the key properties of N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 422.58 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 2066824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).