(5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C20H12Cl2N2O3S — CID 25439727

IUPAC(5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C(O)c1ccccc1Cl
InChIInChI=1S/C20H12Cl2N2O3S/c21-12-7-5-11(6-8-12)16-15(17(25)13-3-1-2-4-14(13)22)18(26)19(27)24(16)20-23-9-10-28-20/h1-10,16,25H/t16-/m1/s1
InChIKeyBKCBQKLWCZXRJU-MRXNPFEDSA-N
MW431.30 g/mol
LogP5.08
Rot. Bonds3

About (5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 25439727) has the molecular formula C20H12Cl2N2O3S and a molecular weight of 431.30 g/mol. Its IUPAC name is (5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID25439727
Molecular FormulaC20H12Cl2N2O3S
Molecular Weight431.30 g/mol
Exact Mass429.99
IUPAC Name(5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C(O)c1ccccc1Cl
InChIInChI=1S/C20H12Cl2N2O3S/c21-12-7-5-11(6-8-12)16-15(17(25)13-3-1-2-4-14(13)22)18(26)19(27)24(16)20-23-9-10-28-20/h1-10,16,25H/t16-/m1/s1
InChIKeyBKCBQKLWCZXRJU-MRXNPFEDSA-N
XLogP5.08
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.30
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41201572
(5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1106634
[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium
CID 145494753
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2868977
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3835495
4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2927283
(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428745
(4Z)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6614136
5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3383566
5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5124495
(5S)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40941628
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1112085

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 25439727) is (5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C(O)c1ccccc1Cl.
What is the InChIKey of (5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is BKCBQKLWCZXRJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H12Cl2N2O3S/c21-12-7-5-11(6-8-12)16-15(17(25)13-3-1-2-4-14(13)22)18(26)19(27)24(16)20-23-9-10-28-20/h1-10,16,25H/t16-/m1/s1.
What are the key properties of (5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
(5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 431.30 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 25439727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).