(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C16H12N6O3S — CID 146023347

IUPAC(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCn1cc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2c2nncs2)cn1
InChIInChI=1S/C16H12N6O3S/c1-21-7-10(6-19-21)12-11(13(23)9-3-2-4-17-5-9)14(24)15(25)22(12)16-20-18-8-26-16/h2-8,12,23H,1H3/b13-11+
InChIKeyOVOUCXJABRZJDY-ACCUITESSA-N
MW368.38 g/mol
LogP1.29
Rot. Bonds3

About (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 146023347) has the molecular formula C16H12N6O3S and a molecular weight of 368.38 g/mol. Its IUPAC name is (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID146023347
Molecular FormulaC16H12N6O3S
Molecular Weight368.38 g/mol
Exact Mass368.07
IUPAC Name(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCn1cc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2c2nncs2)cn1
InChIInChI=1S/C16H12N6O3S/c1-21-7-10(6-19-21)12-11(13(23)9-3-2-4-17-5-9)14(24)15(25)22(12)16-20-18-8-26-16/h2-8,12,23H,1H3/b13-11+
InChIKeyOVOUCXJABRZJDY-ACCUITESSA-N
XLogP1.29
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.29
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)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5349551
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428711
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-imidazol-5-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023330
(4E)-4-[hydroxy(pyrazin-2-yl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione
CID 146023374
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 39853058
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428740
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-imidazol-5-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023327
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione
CID 146023364
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3139771
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6995722
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 58286084
(4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6614148

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is Cn1cc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2c2nncs2)cn1.
What is the InChIKey of (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is OVOUCXJABRZJDY-ACCUITESSA-N. The full InChI is InChI=1S/C16H12N6O3S/c1-21-7-10(6-19-21)12-11(13(23)9-3-2-4-17-5-9)14(24)15(25)22(12)16-20-18-8-26-16/h2-8,12,23H,1H3/b13-11+.
What are the key properties of (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 368.38 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(1-methylpyrazol-4-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).