4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide

C20H20N2O2S3 — CID 1396325

IUPAC4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)NCCc1ccccc1
InChIInChI=1S/C20H20N2O2S3/c23-18(21-11-10-15-6-2-1-3-7-15)9-4-12-22-19(24)17(27-20(22)25)14-16-8-5-13-26-16/h1-3,5-8,13-14H,4,9-12H2,(H,21,23)
InChIKeyWYYAJOKALWNNFG-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.09
Rot. Bonds8

About 4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide

4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide (PubChem CID 1396325) has the molecular formula C20H20N2O2S3 and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide
PubChem CID1396325
Molecular FormulaC20H20N2O2S3
Molecular Weight416.59 g/mol
Exact Mass416.07
IUPAC Name4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)NCCc1ccccc1
InChIInChI=1S/C20H20N2O2S3/c23-18(21-11-10-15-6-2-1-3-7-15)9-4-12-22-19(24)17(27-20(22)25)14-16-8-5-13-26-16/h1-3,5-8,13-14H,4,9-12H2,(H,21,23)
InChIKeyWYYAJOKALWNNFG-UHFFFAOYSA-N
XLogP4.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 5006718
6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16629931
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 1396316
N-[2-(1H-indol-3-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4972045
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 2447993
N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4870069
3-benzyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1237848
N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 1370984
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2093025
N-naphthalen-1-yl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 4503233
3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 2107132

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide (CID 1396325) is 4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide is O=C(CCCN1C(=O)C(=Cc2cccs2)SC1=S)NCCc1ccccc1.
What is the InChIKey of 4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide?
The InChIKey is WYYAJOKALWNNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S3/c23-18(21-11-10-15-6-2-1-3-7-15)9-4-12-22-19(24)17(27-20(22)25)14-16-8-5-13-26-16/h1-3,5-8,13-14H,4,9-12H2,(H,21,23).
What are the key properties of 4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide?
4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 416.59 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 1396325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).