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

C13H16N2OS2 — CID 2584707

IUPAC(5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=S
InChIInChI=1S/C13H16N2OS2/c1-5-15-12(16)11(18-13(15)17)7-10-6-8(2)14(4)9(10)3/h6-7H,5H2,1-4H3/b11-7-
InChIKeyZWAVUNOLBUFTGD-XFFZJAGNSA-N
MW280.42 g/mol
LogP2.86
Rot. Bonds2

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

(5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 2584707) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is (5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID2584707
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name(5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=S
InChIInChI=1S/C13H16N2OS2/c1-5-15-12(16)11(18-13(15)17)7-10-6-8(2)14(4)9(10)3/h6-7H,5H2,1-4H3/b11-7-
InChIKeyZWAVUNOLBUFTGD-XFFZJAGNSA-N
XLogP2.86
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
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
{5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 1823892
methyl 2-[(5E)-5-{[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 11837006
methyl 2-{(5E)-5-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate
CID 11837013
5-[(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-1,3-dimethyl-2-thioxo-4-imidazolidinone
CID 900431
isopropyl {2,4-dioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-3-yl}acetate
CID 1227950
(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1292664
methyl {2,4-dioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-3-yl}acetate
CID 1306820
(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1309706
5-[(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 1331044

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 2584707) is (5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=S.
What is the InChIKey of (5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZWAVUNOLBUFTGD-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-5-15-12(16)11(18-13(15)17)7-10-6-8(2)14(4)9(10)3/h6-7H,5H2,1-4H3/b11-7-.
What are the key properties of (5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 280.42 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2584707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).