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

C23H19BrN2O3S — CID 3424954

IUPAC5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C)s3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H19BrN2O3S/c1-12-4-6-16(7-5-12)20(27)18-19(15-8-10-17(24)11-9-15)26(22(29)21(18)28)23-25-13(2)14(3)30-23/h4-11,19,27H,1-3H3
InChIKeyULEGJXANYXISFY-UHFFFAOYSA-N
MW483.39 g/mol
LogP5.46
Rot. Bonds3

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

5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3424954) has the molecular formula C23H19BrN2O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3424954
Molecular FormulaC23H19BrN2O3S
Molecular Weight483.39 g/mol
Exact Mass482.03
IUPAC Name5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C)s3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H19BrN2O3S/c1-12-4-6-16(7-5-12)20(27)18-19(15-8-10-17(24)11-9-15)26(22(29)21(18)28)23-25-13(2)14(3)30-23/h4-11,19,27H,1-3H3
InChIKeyULEGJXANYXISFY-UHFFFAOYSA-N
XLogP5.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 55.46
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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3523322
5-(4-chlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3805444
1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4660189
(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6105042
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3833863
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3732378
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98166707
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94481013
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3484403
ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 984681
(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 27301079
4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3941407

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 3424954) is 5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C)s3)C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ULEGJXANYXISFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3S/c1-12-4-6-16(7-5-12)20(27)18-19(15-8-10-17(24)11-9-15)26(22(29)21(18)28)23-25-13(2)14(3)30-23/h4-11,19,27H,1-3H3.
What are the key properties of 5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 483.39 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3424954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).