4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione

C19H16ClNO6S — CID 73344521

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCS(=O)(=O)C2)C(c2ccco2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO6S/c20-12-5-3-11(4-6-12)17(22)15-16(14-2-1-8-27-14)21(19(24)18(15)23)13-7-9-28(25,26)10-13/h1-6,8,13,16,22H,7,9-10H2
InChIKeyPWBZKFYNJVWCEB-UHFFFAOYSA-N
MW421.86 g/mol
LogP2.54
Rot. Bonds3

About 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 73344521) has the molecular formula C19H16ClNO6S and a molecular weight of 421.86 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID73344521
Molecular FormulaC19H16ClNO6S
Molecular Weight421.86 g/mol
Exact Mass421.04
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCS(=O)(=O)C2)C(c2ccco2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO6S/c20-12-5-3-11(4-6-12)17(22)15-16(14-2-1-8-27-14)21(19(24)18(15)23)13-7-9-28(25,26)10-13/h1-6,8,13,16,22H,7,9-10H2
InChIKeyPWBZKFYNJVWCEB-UHFFFAOYSA-N
XLogP2.54
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 52.54
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

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40944966
5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione
CID 73262909
(4Z)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657025
(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 42278347
(4Z)-1-cyclopentyl-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108657030
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657019
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-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108656346
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608286
(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 42278402
(4Z)-1-(4-chloro-2-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655242
(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108696260

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 73344521) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(C2CCS(=O)(=O)C2)C(c2ccco2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is PWBZKFYNJVWCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO6S/c20-12-5-3-11(4-6-12)17(22)15-16(14-2-1-8-27-14)21(19(24)18(15)23)13-7-9-28(25,26)10-13/h1-6,8,13,16,22H,7,9-10H2.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 421.86 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73344521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).