(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C22H18FN3O4S — CID 18829177

IUPAC(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccccc2OC)s1
InChIInChI=1S/C22H18FN3O4S/c1-3-16-24-25-22(31-16)26-18(14-6-4-5-7-15(14)30-2)17(20(28)21(26)29)19(27)12-8-10-13(23)11-9-12/h4-11,18,27H,3H2,1-2H3/b19-17+
InChIKeySGJNEEOCTANBLO-HTXNQAPBSA-N
MW439.47 g/mol
LogP3.87
Rot. Bonds5

About (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18829177) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID18829177
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccccc2OC)s1
InChIInChI=1S/C22H18FN3O4S/c1-3-16-24-25-22(31-16)26-18(14-6-4-5-7-15(14)30-2)17(20(28)21(26)29)19(27)12-8-10-13(23)11-9-12/h4-11,18,27H,3H2,1-2H3/b19-17+
InChIKeySGJNEEOCTANBLO-HTXNQAPBSA-N
XLogP3.87
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.87
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)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 18829109
methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 18829176
(4Z)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 58044946
(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6620725
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578609
(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 18829103
(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 18813498
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6074440
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6078541
ethyl 2-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3702554
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 41033316
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926132

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 18829177) is (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccccc2OC)s1.
What is the InChIKey of (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is SGJNEEOCTANBLO-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-3-16-24-25-22(31-16)26-18(14-6-4-5-7-15(14)30-2)17(20(28)21(26)29)19(27)12-8-10-13(23)11-9-12/h4-11,18,27H,3H2,1-2H3/b19-17+.
What are the key properties of (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 439.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18829177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).