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

C22H20FNO5S — CID 42278402

IUPAC(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-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]2c2cccc(F)c2)cc1
InChIInChI=1S/C22H20FNO5S/c1-13-5-7-14(8-6-13)20(25)18-19(15-3-2-4-16(23)11-15)24(22(27)21(18)26)17-9-10-30(28,29)12-17/h2-8,11,17,19,25H,9-10,12H2,1H3/t17-,19+/m0/s1
InChIKeyDTKRQNHIFCNOPG-PKOBYXMFSA-N
MW429.47 g/mol
LogP2.74
Rot. Bonds3

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

(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 42278402) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID42278402
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-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]2c2cccc(F)c2)cc1
InChIInChI=1S/C22H20FNO5S/c1-13-5-7-14(8-6-13)20(25)18-19(15-3-2-4-16(23)11-15)24(22(27)21(18)26)17-9-10-30(28,29)12-17/h2-8,11,17,19,25H,9-10,12H2,1H3/t17-,19+/m0/s1
InChIKeyDTKRQNHIFCNOPG-PKOBYXMFSA-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

(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 42278347
methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98344513
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40944966
(5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 42278431
(4Z)-1-cyclohexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631083
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 73344521
(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-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 42278417
(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 42278428
5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione
CID 73262909
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620443
(4Z)-1-cyclopentyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620434

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 42278402) is (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-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]2c2cccc(F)c2)cc1.
What is the InChIKey of (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is DTKRQNHIFCNOPG-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-13-5-7-14(8-6-13)20(25)18-19(15-3-2-4-16(23)11-15)24(22(27)21(18)26)17-9-10-30(28,29)12-17/h2-8,11,17,19,25H,9-10,12H2,1H3/t17-,19+/m0/s1.
What are the key properties of (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-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-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 42278402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).