(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C22H15BrN2O5S — CID 98166730

IUPAC(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H15BrN2O5S/c23-14-4-1-12(2-5-14)18-17(20(27)21(28)25(18)22-24-7-10-31-22)19(26)13-3-6-15-16(11-13)30-9-8-29-15/h1-7,10-11,18,26H,8-9H2/b19-17+/t18-/m0/s1
InChIKeyGSDAFPYGKNTDNK-GHNGSUTGSA-N
MW499.34 g/mol
LogP4.30
Rot. Bonds3

About (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98166730) has the molecular formula C22H15BrN2O5S and a molecular weight of 499.34 g/mol. Its IUPAC name is (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID98166730
Molecular FormulaC22H15BrN2O5S
Molecular Weight499.34 g/mol
Exact Mass497.99
IUPAC Name(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H15BrN2O5S/c23-14-4-1-12(2-5-14)18-17(20(27)21(28)25(18)22-24-7-10-31-22)19(26)13-3-6-15-16(11-13)30-9-8-29-15/h1-7,10-11,18,26H,8-9H2/b19-17+/t18-/m0/s1
InChIKeyGSDAFPYGKNTDNK-GHNGSUTGSA-N
XLogP4.30
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 54.30
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

5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3383566
(5S)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40941628
(5R)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40974750
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3386350
5-(3,4-diethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3387598
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3386458
(5S)-5-(4-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41017408
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3386349
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3383631
(5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1106634
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3732378
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3812857

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 98166730) is (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GSDAFPYGKNTDNK-GHNGSUTGSA-N. The full InChI is InChI=1S/C22H15BrN2O5S/c23-14-4-1-12(2-5-14)18-17(20(27)21(28)25(18)22-24-7-10-31-22)19(26)13-3-6-15-16(11-13)30-9-8-29-15/h1-7,10-11,18,26H,8-9H2/b19-17+/t18-/m0/s1.
What are the key properties of (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 499.34 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98166730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).