methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C23H18FN3O5S — CID 18829176

IUPACmethyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C23H18FN3O5S/c1-3-16-25-26-23(33-16)27-18(12-4-6-14(7-5-12)22(31)32-2)17(20(29)21(27)30)19(28)13-8-10-15(24)11-9-13/h4-11,18,28H,3H2,1-2H3/b19-17+
InChIKeyGBKOUOOIOVEAAD-HTXNQAPBSA-N
MW467.48 g/mol
LogP3.65
Rot. Bonds5

About methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 18829176) has the molecular formula C23H18FN3O5S and a molecular weight of 467.48 g/mol. Its IUPAC name is methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID18829176
Molecular FormulaC23H18FN3O5S
Molecular Weight467.48 g/mol
Exact Mass467.10
IUPAC Namemethyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C23H18FN3O5S/c1-3-16-25-26-23(33-16)27-18(12-4-6-14(7-5-12)22(31)32-2)17(20(29)21(27)30)19(28)13-8-10-15(24)11-9-13/h4-11,18,28H,3H2,1-2H3/b19-17+
InChIKeyGBKOUOOIOVEAAD-HTXNQAPBSA-N
XLogP3.65
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 18829177
methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3695633
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6074440
(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
methyl 4-[3-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3742180
(4Z)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 53495143
methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6289480
methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3735799
methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate
CID 23794178
(4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 117064976
5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3475784

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 18829176) is methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is CCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(C(=O)OC)cc2)s1.
What is the InChIKey of methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is GBKOUOOIOVEAAD-HTXNQAPBSA-N. The full InChI is InChI=1S/C23H18FN3O5S/c1-3-16-25-26-23(33-16)27-18(12-4-6-14(7-5-12)22(31)32-2)17(20(29)21(27)30)19(28)13-8-10-15(24)11-9-13/h4-11,18,28H,3H2,1-2H3/b19-17+.
What are the key properties of methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 467.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 18829176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).