(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H14N2OS2 — CID 1309706

IUPAC(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1c(C)cc(/C=C2/SC(=S)NC2=O)c1C
InChIInChI=1S/C12H14N2OS2/c1-4-14-7(2)5-9(8(14)3)6-10-11(15)13-12(16)17-10/h5-6H,4H2,1-3H3,(H,13,15,16)/b10-6+
InChIKeyGGVNEIPBUXHWIQ-UXBLZVDNSA-N
MW266.39 g/mol
LogP2.61
Rot. Bonds2

About (5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1309706) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1309706
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1c(C)cc(/C=C2/SC(=S)NC2=O)c1C
InChIInChI=1S/C12H14N2OS2/c1-4-14-7(2)5-9(8(14)3)6-10-11(15)13-12(16)17-10/h5-6H,4H2,1-3H3,(H,13,15,16)/b10-6+
InChIKeyGGVNEIPBUXHWIQ-UXBLZVDNSA-N
XLogP2.61
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5Z)-5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 1201959
2-thioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-4-one
CID 1370241
5-[(2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 1206896
(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1292664
5-[(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 1331044
2-{2,5-dimethyl-3-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrol-1-yl}-4,5-dimethyl-3-thiophenecarbonitrile
CID 1370249
{5-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 2190555
3-ethyl-2-thioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-4-one
CID 2584707
3-(2-Oxo-2-pyrrolidin-1-yl-ethyl)-5-[1-(1,2,5-trimethyl-1H-pyrrol-3-yl)-meth-(E)-ylidene]-thiazolidine-2,4-dione
CID 6490274
5-[1-(1-Ethyl-2,5-dimethyl-1H-pyrrol-3-yl)-meth-(E)-ylidene]-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)-thiazolidine-2,4-dione
CID 6490283
5-[(1-Ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135495887
5-({1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene)-1,3-thiazolidine-2,4-dione
CID 1275690

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1309706) is (5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1c(C)cc(/C=C2/SC(=S)NC2=O)c1C.
What is the InChIKey of (5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GGVNEIPBUXHWIQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-4-14-7(2)5-9(8(14)3)6-10-11(15)13-12(16)17-10/h5-6H,4H2,1-3H3,(H,13,15,16)/b10-6+.
What are the key properties of (5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1309706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).