5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione

C25H25ClN2O7S2 — CID 73262909

IUPAC5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCS(=O)(=O)C2)C(c2ccc(Cl)cc2)C1=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H25ClN2O7S2/c26-18-7-3-16(4-8-18)22-21(24(30)25(31)28(22)19-11-14-36(32,33)15-19)23(29)17-5-9-20(10-6-17)37(34,35)27-12-1-2-13-27/h3-10,19,22,29H,1-2,11-15H2
InChIKeyUDSMFTAMDCHACW-UHFFFAOYSA-N
MW565.07 g/mol
LogP2.73
Rot. Bonds5

About 5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione

5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 73262909) has the molecular formula C25H25ClN2O7S2 and a molecular weight of 565.07 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID73262909
Molecular FormulaC25H25ClN2O7S2
Molecular Weight565.07 g/mol
Exact Mass564.08
IUPAC Name5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCS(=O)(=O)C2)C(c2ccc(Cl)cc2)C1=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H25ClN2O7S2/c26-18-7-3-16(4-8-18)22-21(24(30)25(31)28(22)19-11-14-36(32,33)15-19)23(29)17-5-9-20(10-6-17)37(34,35)27-12-1-2-13-27/h3-10,19,22,29H,1-2,11-15H2
InChIKeyUDSMFTAMDCHACW-UHFFFAOYSA-N
XLogP2.73
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.07
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 73344521
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione
CID 108641736
methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98344513
(4Z)-5-(4-chlorophenyl)-1-cyclopentyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108641737
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634590
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
CID 108596993
(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]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 42278347
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648868
(4Z)-5-(4-chlorophenyl)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108641711
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600492

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione (CID 73262909) is 5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(C2CCS(=O)(=O)C2)C(c2ccc(Cl)cc2)C1=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is UDSMFTAMDCHACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O7S2/c26-18-7-3-16(4-8-18)22-21(24(30)25(31)28(22)19-11-14-36(32,33)15-19)23(29)17-5-9-20(10-6-17)37(34,35)27-12-1-2-13-27/h3-10,19,22,29H,1-2,11-15H2.
What are the key properties of 5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 565.07 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 73262909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).