(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione

C23H18ClFN2O4S — CID 98318714

IUPAC(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1Cl
InChIInChI=1S/C23H18ClFN2O4S/c1-11-12(2)32-23(26-11)27-19(14-6-4-5-7-16(14)25)18(21(29)22(27)30)20(28)13-8-9-17(31-3)15(24)10-13/h4-10,19,28H,1-3H3/b20-18+/t19-/m0/s1
InChIKeyAQQOUXKCHSCMDH-WOOAAIBNSA-N
MW472.93 g/mol
LogP5.19
Rot. Bonds4

About (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 98318714) has the molecular formula C23H18ClFN2O4S and a molecular weight of 472.93 g/mol. Its IUPAC name is (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID98318714
Molecular FormulaC23H18ClFN2O4S
Molecular Weight472.93 g/mol
Exact Mass472.07
IUPAC Name(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1Cl
InChIInChI=1S/C23H18ClFN2O4S/c1-11-12(2)32-23(26-11)27-19(14-6-4-5-7-16(14)25)18(21(29)22(27)30)20(28)13-8-9-17(31-3)15(24)10-13/h4-10,19,28H,1-3H3/b20-18+/t19-/m0/s1
InChIKeyAQQOUXKCHSCMDH-WOOAAIBNSA-N
XLogP5.19
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3358814
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926132
(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 41021964
(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98358424
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602908
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602566
methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3627368
4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602995
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714622
(4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680592
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578703
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644929

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1Cl.
What is the InChIKey of (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is AQQOUXKCHSCMDH-WOOAAIBNSA-N. The full InChI is InChI=1S/C23H18ClFN2O4S/c1-11-12(2)32-23(26-11)27-19(14-6-4-5-7-16(14)25)18(21(29)22(27)30)20(28)13-8-9-17(31-3)15(24)10-13/h4-10,19,28H,1-3H3/b20-18+/t19-/m0/s1.
What are the key properties of (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 472.93 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98318714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).