(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C22H16N2O6S — CID 108616128

IUPAC(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccc(O)cc2)/C1=C(/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N2O6S/c25-16-8-6-13(7-9-16)19-18(20(26)14-3-1-4-15(11-14)24(29)30)21(27)22(28)23(19)12-17-5-2-10-31-17/h1-11,19,25-26H,12H2/b20-18-
InChIKeyPIZJJDCZCCHUNH-ZZEZOPTASA-N
MW436.45 g/mol
LogP3.98
Rot. Bonds5

About (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108616128) has the molecular formula C22H16N2O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108616128
Molecular FormulaC22H16N2O6S
Molecular Weight436.45 g/mol
Exact Mass436.07
IUPAC Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccc(O)cc2)/C1=C(/O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N2O6S/c25-16-8-6-13(7-9-16)19-18(20(26)14-3-1-4-15(11-14)24(29)30)21(27)22(28)23(19)12-17-5-2-10-31-17/h1-11,19,25-26H,12H2/b20-18-
InChIKeyPIZJJDCZCCHUNH-ZZEZOPTASA-N
XLogP3.98
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3824130
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108632022
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108616126
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646825
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108707856
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41069528
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600396
(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599800
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108616130
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108616138
(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98331782
1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3740055

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108616128) is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccs2)C(c2ccc(O)cc2)/C1=C(/O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is PIZJJDCZCCHUNH-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H16N2O6S/c25-16-8-6-13(7-9-16)19-18(20(26)14-3-1-4-15(11-14)24(29)30)21(27)22(28)23(19)12-17-5-2-10-31-17/h1-11,19,25-26H,12H2/b20-18-.
What are the key properties of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 436.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108616128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).