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

C21H15BrN2O3S — CID 2891641

IUPAC5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C21H15BrN2O3S/c1-12-5-7-13(8-6-12)18(25)16-17(14-3-2-4-15(22)11-14)24(20(27)19(16)26)21-23-9-10-28-21/h2-11,17,25H,1H3
InChIKeyQDJLQVGMFUXBLB-UHFFFAOYSA-N
MW455.33 g/mol
LogP4.84
Rot. Bonds3

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

5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 2891641) has the molecular formula C21H15BrN2O3S and a molecular weight of 455.33 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID2891641
Molecular FormulaC21H15BrN2O3S
Molecular Weight455.33 g/mol
Exact Mass454.00
IUPAC Name5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C21H15BrN2O3S/c1-12-5-7-13(8-6-12)18(25)16-17(14-3-2-4-15(22)11-14)24(20(27)19(16)26)21-23-9-10-28-21/h2-11,17,25H,1H3
InChIKeyQDJLQVGMFUXBLB-UHFFFAOYSA-N
XLogP4.84
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 54.84
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

(4Z)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6614136
(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428745
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3732378
(5R)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40974750
(4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 18829148
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 980045
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98165631
(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428749
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41201550
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3812857
(5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1106634
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1334872

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 2891641) is 5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cccc(Br)c2)cc1.
What is the InChIKey of 5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is QDJLQVGMFUXBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3S/c1-12-5-7-13(8-6-12)18(25)16-17(14-3-2-4-15(22)11-14)24(20(27)19(16)26)21-23-9-10-28-21/h2-11,17,25H,1H3.
What are the key properties of 5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 455.33 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2891641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).