3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C13H13NO2S2 — CID 1308336

IUPAC3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)SC(=Cc2ccc(SC)cc2)C1=O
InChIInChI=1S/C13H13NO2S2/c1-3-14-12(15)11(18-13(14)16)8-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3
InChIKeyKARKDRIQZCWRTG-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.46
Rot. Bonds3

About 3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1308336) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1308336
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)SC(=Cc2ccc(SC)cc2)C1=O
InChIInChI=1S/C13H13NO2S2/c1-3-14-12(15)11(18-13(14)16)8-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3
InChIKeyKARKDRIQZCWRTG-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-butyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2178471
2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 142450734
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283
ethyl 2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285366
(5Z)-3-[(dipropylamino)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2262829
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 2256984
5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 75345968
(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126025118
N-(4-methylphenyl)-2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2170797
3-ethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4515584
(5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50853636
N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 2635846

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1308336) is 3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)SC(=Cc2ccc(SC)cc2)C1=O.
What is the InChIKey of 3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KARKDRIQZCWRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-3-14-12(15)11(18-13(14)16)8-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 279.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1308336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).