(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C21H16N2O4S — CID 108623192

IUPAC(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(O)c(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2cccs2)c1
InChIInChI=1S/C21H16N2O4S/c1-12-4-5-15(24)14(11-12)23-18(16-3-2-10-28-16)17(20(26)21(23)27)19(25)13-6-8-22-9-7-13/h2-11,18,24-25H,1H3/b19-17-
InChIKeyFNMVMJRODUOYIJ-ZPHPHTNESA-N
MW392.44 g/mol
LogP3.78
Rot. Bonds3

About (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623192) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623192
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(O)c(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2cccs2)c1
InChIInChI=1S/C21H16N2O4S/c1-12-4-5-15(24)14(11-12)23-18(16-3-2-10-28-16)17(20(26)21(23)27)19(25)13-6-8-22-9-7-13/h2-11,18,24-25H,1H3/b19-17-
InChIKeyFNMVMJRODUOYIJ-ZPHPHTNESA-N
XLogP3.78
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.78
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

(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633662
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623223
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623153
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588140
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622325
(4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623264
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633669
(4Z)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622835
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633667
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622756
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622151
(4Z)-1-butyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624213

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623192) is (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccc(O)c(N2C(=O)C(=O)/C(=C(\O)c3ccncc3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is FNMVMJRODUOYIJ-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-12-4-5-15(24)14(11-12)23-18(16-3-2-10-28-16)17(20(26)21(23)27)19(25)13-6-8-22-9-7-13/h2-11,18,24-25H,1H3/b19-17-.
What are the key properties of (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 392.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).