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

C22H18ClN3O4S — CID 98353921

IUPAC(4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nc(C)c(C)s2)[C@H]1c1cccnc1
InChIInChI=1S/C22H18ClN3O4S/c1-11-12(2)31-22(25-11)26-18(13-5-4-8-24-10-13)17(20(28)21(26)29)19(27)15-9-14(23)6-7-16(15)30-3/h4-10,18,27H,1-3H3/b19-17+/t18-/m0/s1
InChIKeyONTBGVXSBCAWPP-GHNGSUTGSA-N
MW455.92 g/mol
LogP4.44
Rot. Bonds4

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

(4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 98353921) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is (4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID98353921
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC Name(4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nc(C)c(C)s2)[C@H]1c1cccnc1
InChIInChI=1S/C22H18ClN3O4S/c1-11-12(2)31-22(25-11)26-18(13-5-4-8-24-10-13)17(20(28)21(26)29)19(27)15-9-14(23)6-7-16(15)30-3/h4-10,18,27H,1-3H3/b19-17+/t18-/m0/s1
InChIKeyONTBGVXSBCAWPP-GHNGSUTGSA-N
XLogP4.44
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.44
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630222
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629356
(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724711
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591321
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591848
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590712
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593842
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108725140
(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,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98355146
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926132
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633884

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nc(C)c(C)s2)[C@H]1c1cccnc1.
What is the InChIKey of (4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ONTBGVXSBCAWPP-GHNGSUTGSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-11-12(2)31-22(25-11)26-18(13-5-4-8-24-10-13)17(20(28)21(26)29)19(27)15-9-14(23)6-7-16(15)30-3/h4-10,18,27H,1-3H3/b19-17+/t18-/m0/s1.
What are the key properties of (4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 455.92 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98353921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).