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

C22H17FN2O3S — CID 3358814

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1nc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccccc2F)sc1C
InChIInChI=1S/C22H17FN2O3S/c1-12-13(2)29-22(24-12)25-18(15-10-6-7-11-16(15)23)17(20(27)21(25)28)19(26)14-8-4-3-5-9-14/h3-11,18,26H,1-2H3
InChIKeyHXTKEOJPCVRBDA-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.53
Rot. Bonds3

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

1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3358814) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3358814
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1nc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccccc2F)sc1C
InChIInChI=1S/C22H17FN2O3S/c1-12-13(2)29-22(24-12)25-18(15-10-6-7-11-16(15)23)17(20(27)21(25)28)19(26)14-8-4-3-5-9-14/h3-11,18,26H,1-2H3
InChIKeyHXTKEOJPCVRBDA-UHFFFAOYSA-N
XLogP4.53
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.53
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

(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 98318714
(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6105042
(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98316820
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926132
prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4055592
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6078541
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3455123
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
5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3447031
(4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98374217
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98374219

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 3358814) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is Cc1nc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccccc2F)sc1C.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is HXTKEOJPCVRBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-12-13(2)29-22(24-12)25-18(15-10-6-7-11-16(15)23)17(20(27)21(25)28)19(26)14-8-4-3-5-9-14/h3-11,18,26H,1-2H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 408.45 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3358814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).