methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C23H21NO7S — CID 98344513

IUPACmethyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H21NO7S/c1-31-23(28)16-9-7-14(8-10-16)19-18(20(25)15-5-3-2-4-6-15)21(26)22(27)24(19)17-11-12-32(29,30)13-17/h2-10,17,19,25H,11-13H2,1H3/b20-18-/t17-,19-/m1/s1
InChIKeyHUUWHALUTPIIJL-JUZCTFJNSA-N
MW455.49 g/mol
LogP2.08
Rot. Bonds4

About methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 98344513) has the molecular formula C23H21NO7S and a molecular weight of 455.49 g/mol. Its IUPAC name is methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID98344513
Molecular FormulaC23H21NO7S
Molecular Weight455.49 g/mol
Exact Mass455.10
IUPAC Namemethyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H21NO7S/c1-31-23(28)16-9-7-14(8-10-16)19-18(20(25)15-5-3-2-4-6-15)21(26)22(27)24(19)17-11-12-32(29,30)13-17/h2-10,17,19,25H,11-13H2,1H3/b20-18-/t17-,19-/m1/s1
InChIKeyHUUWHALUTPIIJL-JUZCTFJNSA-N
XLogP2.08
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.08
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)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 42278402
(5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 42278431
(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 42278347
(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 42278428
(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-5-(4-ethylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108649994
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640166
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613030
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
(4Z)-1-cyclohexyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640181

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 98344513) is methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is HUUWHALUTPIIJL-JUZCTFJNSA-N. The full InChI is InChI=1S/C23H21NO7S/c1-31-23(28)16-9-7-14(8-10-16)19-18(20(25)15-5-3-2-4-6-15)21(26)22(27)24(19)17-11-12-32(29,30)13-17/h2-10,17,19,25H,11-13H2,1H3/b20-18-/t17-,19-/m1/s1.
What are the key properties of methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 455.49 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 98344513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).