5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C23H20N2O5S — CID 3374954

IUPAC5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C23H20N2O5S/c1-2-11-30-17-5-3-4-15(13-17)20(27)18-19(14-6-8-16(26)9-7-14)25(22(29)21(18)28)23-24-10-12-31-23/h3-10,12-13,19,26-27H,2,11H2,1H3
InChIKeyASLKYXUOFBUWJA-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.26
Rot. Bonds6

About 5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3374954) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3374954
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C23H20N2O5S/c1-2-11-30-17-5-3-4-15(13-17)20(27)18-19(14-6-8-16(26)9-7-14)25(22(29)21(18)28)23-24-10-12-31-23/h3-10,12-13,19,26-27H,2,11H2,1H3
InChIKeyASLKYXUOFBUWJA-UHFFFAOYSA-N
XLogP4.26
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.26
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'}

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Related Compounds

5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3374958
5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3374951
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3153252
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3379319
4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3376407
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3370868
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3377928
(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-propoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 18828916
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6307966
5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5124495
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3370866
5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3367724

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3374954) is 5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(O)cc2)c1.
What is the InChIKey of 5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is ASLKYXUOFBUWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-2-11-30-17-5-3-4-15(13-17)20(27)18-19(14-6-8-16(26)9-7-14)25(22(29)21(18)28)23-24-10-12-31-23/h3-10,12-13,19,26-27H,2,11H2,1H3.
What are the key properties of 5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 436.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3374954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).