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

C11H11NO2S2 — CID 1309329

IUPAC3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)SC(=Cc2sccc2C)C1=O
InChIInChI=1S/C11H11NO2S2/c1-3-12-10(13)9(16-11(12)14)6-8-7(2)4-5-15-8/h4-6H,3H2,1-2H3
InChIKeyXYTXIMFUVQMKRO-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.11
Rot. Bonds2

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

3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1309329) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1309329
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)SC(=Cc2sccc2C)C1=O
InChIInChI=1S/C11H11NO2S2/c1-3-12-10(13)9(16-11(12)14)6-8-7(2)4-5-15-8/h4-6H,3H2,1-2H3
InChIKeyXYTXIMFUVQMKRO-UHFFFAOYSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1318260
ethyl 2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2286975
ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2914250
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873652
3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4080383
2-[5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2873372
N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126186890
(5E)-3-ethyl-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126076971
3-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1373031
N-(3-chlorophenyl)-2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126180047
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372568
4-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199031

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1309329) is 3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)SC(=Cc2sccc2C)C1=O.
What is the InChIKey of 3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XYTXIMFUVQMKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-3-12-10(13)9(16-11(12)14)6-8-7(2)4-5-15-8/h4-6H,3H2,1-2H3.
What are the key properties of 3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 253.35 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1309329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).