(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H20N2O3S2 — CID 1370654

IUPAC(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2/SC(=S)N(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C18H20N2O3S2/c1-2-23-14-7-5-13(6-8-14)11-15-17(22)20(18(24)25-15)12-16(21)19-9-3-4-10-19/h5-8,11H,2-4,9-10,12H2,1H3/b15-11+
InChIKeyYKHISWJUSXIYST-RVDMUPIBSA-N
MW376.50 g/mol
LogP2.91
Rot. Bonds5

About (5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1370654) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1370654
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2/SC(=S)N(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C18H20N2O3S2/c1-2-23-14-7-5-13(6-8-14)11-15-17(22)20(18(24)25-15)12-16(21)19-9-3-4-10-19/h5-8,11H,2-4,9-10,12H2,1H3/b15-11+
InChIKeyYKHISWJUSXIYST-RVDMUPIBSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
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

ethyl 4-[2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 6201740
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7559393
5-benzylidene-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755559
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2275661
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4089327
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide
CID 6201735
N-tert-butyl-2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 34886604
(4S)-3-[2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 2268515
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5036394
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 3159285
(5Z)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345773

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1370654) is (5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2/SC(=S)N(CC(=O)N3CCCC3)C2=O)cc1.
What is the InChIKey of (5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YKHISWJUSXIYST-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-2-23-14-7-5-13(6-8-14)11-15-17(22)20(18(24)25-15)12-16(21)19-9-3-4-10-19/h5-8,11H,2-4,9-10,12H2,1H3/b15-11+.
What are the key properties of (5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 376.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1370654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).