(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C19H14ClN3O4S — CID 58286124

IUPAC(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2c2ccc(Cl)cc2)c(C)o1
InChIInChI=1S/C19H14ClN3O4S/c1-9-7-13(10(2)27-9)16(24)14-15(11-3-5-12(20)6-4-11)23(18(26)17(14)25)19-22-21-8-28-19/h3-8,15,24H,1-2H3/b16-14+
InChIKeyGBYDYSWADRAEJI-JQIJEIRASA-N
MW415.86 g/mol
LogP4.03
Rot. Bonds3

About (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 58286124) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID58286124
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2c2ccc(Cl)cc2)c(C)o1
InChIInChI=1S/C19H14ClN3O4S/c1-9-7-13(10(2)27-9)16(24)14-15(11-3-5-12(20)6-4-11)23(18(26)17(14)25)19-22-21-8-28-19/h3-8,15,24H,1-2H3/b16-14+
InChIKeyGBYDYSWADRAEJI-JQIJEIRASA-N
XLogP4.03
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 58286074
(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,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
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3139771
(4E)-1-(6-amino-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 145494745
(5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 25439727
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 23761853
5-(4-chlorophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3500000
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3523322
5-(4-chlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3805444
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione
CID 146023364

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 58286124) is (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2c2ccc(Cl)cc2)c(C)o1.
What is the InChIKey of (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GBYDYSWADRAEJI-JQIJEIRASA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c1-9-7-13(10(2)27-9)16(24)14-15(11-3-5-12(20)6-4-11)23(18(26)17(14)25)19-22-21-8-28-19/h3-8,15,24H,1-2H3/b16-14+.
What are the key properties of (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 415.86 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 58286124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).