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

C24H23N3O3S — CID 18829103

IUPAC(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(C(C)C)cc2)s1
InChIInChI=1S/C24H23N3O3S/c1-4-18-25-26-24(31-18)27-20(16-12-10-15(11-13-16)14(2)3)19(22(29)23(27)30)21(28)17-8-6-5-7-9-17/h5-14,20,28H,4H2,1-3H3/b21-19+
InChIKeyCFDQBCFVIJGEQO-XUTLUUPISA-N
MW433.53 g/mol
LogP4.85
Rot. Bonds5

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

(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 18829103) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID18829103
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(C(C)C)cc2)s1
InChIInChI=1S/C24H23N3O3S/c1-4-18-25-26-24(31-18)27-20(16-12-10-15(11-13-16)14(2)3)19(22(29)23(27)30)21(28)17-8-6-5-7-9-17/h5-14,20,28H,4H2,1-3H3/b21-19+
InChIKeyCFDQBCFVIJGEQO-XUTLUUPISA-N
XLogP4.85
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.85
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

(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 18829109
4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2927283
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1033229
(4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 5291407
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 986706
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-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 18829177
(4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 18829148
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3139771
methyl 2-[(5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1235009
4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 70496151
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 44799726

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(C(C)C)cc2)s1.
What is the InChIKey of (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is CFDQBCFVIJGEQO-XUTLUUPISA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-4-18-25-26-24(31-18)27-20(16-12-10-15(11-13-16)14(2)3)19(22(29)23(27)30)21(28)17-8-6-5-7-9-17/h5-14,20,28H,4H2,1-3H3/b21-19+.
What are the key properties of (4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 433.53 g/mol, XLogP of 4.85, 5 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)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18829103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).