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

C21H16N2O4S — CID 108646855

IUPAC(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2cccc(O)c2)/C1=C(/O)c1ccncc1
InChIInChI=1S/C21H16N2O4S/c24-15-4-1-3-14(11-15)18-17(19(25)13-6-8-22-9-7-13)20(26)21(27)23(18)12-16-5-2-10-28-16/h1-11,18,24-25H,12H2/b19-17-
InChIKeyCCIZHFSRVMXCEZ-ZPHPHTNESA-N
MW392.44 g/mol
LogP3.47
Rot. Bonds4

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

(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108646855) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is (4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108646855
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2cccc(O)c2)/C1=C(/O)c1ccncc1
InChIInChI=1S/C21H16N2O4S/c24-15-4-1-3-14(11-15)18-17(19(25)13-6-8-22-9-7-13)20(26)21(27)23(18)12-16-5-2-10-28-16/h1-11,18,24-25H,12H2/b19-17-
InChIKeyCCIZHFSRVMXCEZ-ZPHPHTNESA-N
XLogP3.47
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646825
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646861
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646852
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646868
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646878
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646832
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646848
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646857
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646886
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646819
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108632022
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646870

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108646855) is (4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccs2)C(c2cccc(O)c2)/C1=C(/O)c1ccncc1.
What is the InChIKey of (4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is CCIZHFSRVMXCEZ-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-15-4-1-3-14(11-15)18-17(19(25)13-6-8-22-9-7-13)20(26)21(27)23(18)12-16-5-2-10-28-16/h1-11,18,24-25H,12H2/b19-17-.
What are the key properties of (4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 392.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108646855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).