(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C22H17ClN2O5S — CID 98509504

IUPAC(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O
InChIInChI=1S/C22H17ClN2O5S/c1-2-30-16-11-13(5-8-15(16)26)18-17(19(27)12-3-6-14(23)7-4-12)20(28)21(29)25(18)22-24-9-10-31-22/h3-11,18,26-27H,2H2,1H3/b19-17+/t18-/m0/s1
InChIKeyRYRKFAWYKPKLHS-GHNGSUTGSA-N
MW456.91 g/mol
LogP4.53
Rot. Bonds5

About (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98509504) has the molecular formula C22H17ClN2O5S and a molecular weight of 456.91 g/mol. Its IUPAC name is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID98509504
Molecular FormulaC22H17ClN2O5S
Molecular Weight456.91 g/mol
Exact Mass456.05
IUPAC Name(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O
InChIInChI=1S/C22H17ClN2O5S/c1-2-30-16-11-13(5-8-15(16)26)18-17(19(27)12-3-6-14(23)7-4-12)20(28)21(29)25(18)22-24-9-10-31-22/h3-11,18,26-27H,2H2,1H3/b19-17+/t18-/m0/s1
InChIKeyRYRKFAWYKPKLHS-GHNGSUTGSA-N
XLogP4.53
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.53
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

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1112076
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453316
5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 4628615
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5088815
[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium
CID 145494753
5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5124495
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3418960
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108716288
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428698
(5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1106634
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6119363
(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428745

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 98509504) is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O.
What is the InChIKey of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is RYRKFAWYKPKLHS-GHNGSUTGSA-N. The full InChI is InChI=1S/C22H17ClN2O5S/c1-2-30-16-11-13(5-8-15(16)26)18-17(19(27)12-3-6-14(23)7-4-12)20(28)21(29)25(18)22-24-9-10-31-22/h3-11,18,26-27H,2H2,1H3/b19-17+/t18-/m0/s1.
What are the key properties of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 456.91 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98509504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).