(4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione

C15H9N5O3S2 — CID 146023374

IUPAC(4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nncs2)C(c2ccsc2)/C1=C(\O)c1cnccn1
InChIInChI=1S/C15H9N5O3S2/c21-12(9-5-16-2-3-17-9)10-11(8-1-4-24-6-8)20(14(23)13(10)22)15-19-18-7-25-15/h1-7,11,21H/b12-10+
InChIKeyLJRZIDYDACPICV-ZRDIBKRKSA-N
MW371.40 g/mol
LogP2.02
Rot. Bonds3

About (4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione (PubChem CID 146023374) has the molecular formula C15H9N5O3S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is (4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione
PubChem CID146023374
Molecular FormulaC15H9N5O3S2
Molecular Weight371.40 g/mol
Exact Mass371.01
IUPAC Name(4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nncs2)C(c2ccsc2)/C1=C(\O)c1cnccn1
InChIInChI=1S/C15H9N5O3S2/c21-12(9-5-16-2-3-17-9)10-11(8-1-4-24-6-8)20(14(23)13(10)22)15-19-18-7-25-15/h1-7,11,21H/b12-10+
InChIKeyLJRZIDYDACPICV-ZRDIBKRKSA-N
XLogP2.02
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione
CID 146023364
(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023347
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428711
(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5349551
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428740
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3139771
(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 58286124
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428698
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023437
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-imidazol-5-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023979
(4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023412
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3369177

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione (CID 146023374) is (4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nncs2)C(c2ccsc2)/C1=C(\O)c1cnccn1.
What is the InChIKey of (4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione?
The InChIKey is LJRZIDYDACPICV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H9N5O3S2/c21-12(9-5-16-2-3-17-9)10-11(8-1-4-24-6-8)20(14(23)13(10)22)15-19-18-7-25-15/h1-7,11,21H/b12-10+.
What are the key properties of (4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione has a molecular weight of 371.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 146023374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).