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

C21H15N3O5S — CID 108632022

IUPAC(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccncc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O5S/c25-19(14-3-5-15(6-4-14)24(28)29)17-18(13-7-9-22-10-8-13)23(21(27)20(17)26)12-16-2-1-11-30-16/h1-11,18,25H,12H2/b19-17-
InChIKeyJXDZGUWUBAKSHI-ZPHPHTNESA-N
MW421.43 g/mol
LogP3.67
Rot. Bonds5

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

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108632022) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108632022
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccncc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O5S/c25-19(14-3-5-15(6-4-14)24(28)29)17-18(13-7-9-22-10-8-13)23(21(27)20(17)26)12-16-2-1-11-30-16/h1-11,18,25H,12H2/b19-17-
InChIKeyJXDZGUWUBAKSHI-ZPHPHTNESA-N
XLogP3.67
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.67
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634347
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108657647
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108616128
1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3475594
4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3475593
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646855
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108632065
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634730
(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599800
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108616126
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108691062
(5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122834

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108632022) is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccs2)C(c2ccncc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is JXDZGUWUBAKSHI-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H15N3O5S/c25-19(14-3-5-15(6-4-14)24(28)29)17-18(13-7-9-22-10-8-13)23(21(27)20(17)26)12-16-2-1-11-30-16/h1-11,18,25H,12H2/b19-17-.
What are the key properties of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 421.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108632022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).