(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C22H18FN3O4S — CID 98358424

IUPAC(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccncc2)cc1F
InChIInChI=1S/C22H18FN3O4S/c1-11-12(2)31-22(25-11)26-18(13-6-8-24-9-7-13)17(20(28)21(26)29)19(27)14-4-5-16(30-3)15(23)10-14/h4-10,18,27H,1-3H3/b19-17+/t18-/m0/s1
InChIKeyPVNNISWCEVUTRB-GHNGSUTGSA-N
MW439.47 g/mol
LogP3.93
Rot. Bonds4

About (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 98358424) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID98358424
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccncc2)cc1F
InChIInChI=1S/C22H18FN3O4S/c1-11-12(2)31-22(25-11)26-18(13-6-8-24-9-7-13)17(20(28)21(26)29)19(27)14-4-5-16(30-3)15(23)10-14/h4-10,18,27H,1-3H3/b19-17+/t18-/m0/s1
InChIKeyPVNNISWCEVUTRB-GHNGSUTGSA-N
XLogP3.93
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
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-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926132
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632383
(4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98353921
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
methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5162167
(4E)-5-(3,4-dichlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 18828933
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3358814
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
acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 45123634

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccncc2)cc1F.
What is the InChIKey of (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is PVNNISWCEVUTRB-GHNGSUTGSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-11-12(2)31-22(25-11)26-18(13-6-8-24-9-7-13)17(20(28)21(26)29)19(27)14-4-5-16(30-3)15(23)10-14/h4-10,18,27H,1-3H3/b19-17+/t18-/m0/s1.
What are the key properties of (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 439.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98358424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).