(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C21H16FN3O3S — CID 18829109

IUPAC(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(F)cc2)s1
InChIInChI=1S/C21H16FN3O3S/c1-2-15-23-24-21(29-15)25-17(12-8-10-14(22)11-9-12)16(19(27)20(25)28)18(26)13-6-4-3-5-7-13/h3-11,17,26H,2H2,1H3/b18-16+
InChIKeySRJYPWBWKNKEPH-FBMGVBCBSA-N
MW409.44 g/mol
LogP3.87
Rot. Bonds4

About (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18829109) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID18829109
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(F)cc2)s1
InChIInChI=1S/C21H16FN3O3S/c1-2-15-23-24-21(29-15)25-17(12-8-10-14(22)11-9-12)16(19(27)20(25)28)18(26)13-6-4-3-5-7-13/h3-11,17,26H,2H2,1H3/b18-16+
InChIKeySRJYPWBWKNKEPH-FBMGVBCBSA-N
XLogP3.87
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 18829176
(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
(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 18829177
(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
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3835495
5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3475784
(4Z)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 53495143
(4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 18829148
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6074440
(4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 117064976
(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 40879640

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 18829109) is (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(F)cc2)s1.
What is the InChIKey of (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is SRJYPWBWKNKEPH-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-2-15-23-24-21(29-15)25-17(12-8-10-14(22)11-9-12)16(19(27)20(25)28)18(26)13-6-4-3-5-7-13/h3-11,17,26H,2H2,1H3/b18-16+.
What are the key properties of (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 409.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18829109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).