(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C22H20FNO5S — CID 42278347

IUPAC(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C22H20FNO5S/c1-13-6-8-14(9-7-13)20(25)18-19(16-4-2-3-5-17(16)23)24(22(27)21(18)26)15-10-11-30(28,29)12-15/h2-9,15,19,25H,10-12H2,1H3/t15-,19+/m1/s1
InChIKeyQUDONPIHKNONKD-BEFAXECRSA-N
MW429.47 g/mol
LogP2.74
Rot. Bonds3

About (5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 42278347) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is (5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID42278347
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C22H20FNO5S/c1-13-6-8-14(9-7-13)20(25)18-19(16-4-2-3-5-17(16)23)24(22(27)21(18)26)15-10-11-30(28,29)12-15/h2-9,15,19,25H,10-12H2,1H3/t15-,19+/m1/s1
InChIKeyQUDONPIHKNONKD-BEFAXECRSA-N
XLogP2.74
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 71581320
(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 42278402
(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 42278417
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 6745167
methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98344513
(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645553
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645535
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 73344521
(4E)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645551
(4Z)-1-cyclopentyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108615073
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40944966
5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 3716757

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 42278347) is (5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1.
What is the InChIKey of (5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is QUDONPIHKNONKD-BEFAXECRSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-13-6-8-14(9-7-13)20(25)18-19(16-4-2-3-5-17(16)23)24(22(27)21(18)26)15-10-11-30(28,29)12-15/h2-9,15,19,25H,10-12H2,1H3/t15-,19+/m1/s1.
What are the key properties of (5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 429.47 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 42278347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).