(5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C13H13NO2S2 — CID 1235622

IUPAC(5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C\c2ccc(CC)s2)C1=O
InChIInChI=1S/C13H13NO2S2/c1-3-7-14-12(15)11(18-13(14)16)8-10-6-5-9(4-2)17-10/h3,5-6,8H,1,4,7H2,2H3/b11-8-
InChIKeyDYVRRZQLZYGWNH-FLIBITNWSA-N
MW279.39 g/mol
LogP3.53
Rot. Bonds4

About (5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 1235622) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is (5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID1235622
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name(5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C\c2ccc(CC)s2)C1=O
InChIInChI=1S/C13H13NO2S2/c1-3-7-14-12(15)11(18-13(14)16)8-10-6-5-9(4-2)17-10/h3,5-6,8H,1,4,7H2,2H3/b11-8-
InChIKeyDYVRRZQLZYGWNH-FLIBITNWSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-pyrrolidin-1-yl-3-thiophen-2-ylprop-2-en-1-one
CID 2311880
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2385929
(5E)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1210771
1-{[(Thien-2-ylmethyl)thio]acetyl}pyrrolidine
CID 3240804
(E)-N,N-diethyl-3-thiophen-2-ylprop-2-enamide
CID 2313985
3-Methyl-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolan-4-one
CID 1550686
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 43004769
(5Z)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1210772
(Z)-3-cyclohexyl-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-4-one
CID 2029819
(5E)-3-(2-aminoethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 2333482
(E)-1-thiomorpholin-4-yl-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-en-1-one
CID 5703262
methyl 3-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanoate
CID 1906016

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 1235622) is (5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C\c2ccc(CC)s2)C1=O.
What is the InChIKey of (5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is DYVRRZQLZYGWNH-FLIBITNWSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-3-7-14-12(15)11(18-13(14)16)8-10-6-5-9(4-2)17-10/h3,5-6,8H,1,4,7H2,2H3/b11-8-.
What are the key properties of (5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 279.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1235622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).