(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C24H15N3O5S — CID 108590510

IUPAC(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3s2)C(c2ccccn2)/C1=C(\O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15N3O5S/c28-21(13-8-9-16-17(11-13)32-12-31-16)19-20(15-6-3-4-10-25-15)27(23(30)22(19)29)24-26-14-5-1-2-7-18(14)33-24/h1-11,20,28H,12H2/b21-19+
InChIKeyGQSNNDBHCOXSFV-XUTLUUPISA-N
MW457.47 g/mol
LogP4.05
Rot. Bonds3

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590510) has the molecular formula C24H15N3O5S and a molecular weight of 457.47 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108590510
Molecular FormulaC24H15N3O5S
Molecular Weight457.47 g/mol
Exact Mass457.07
IUPAC Name(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3s2)C(c2ccccn2)/C1=C(\O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15N3O5S/c28-21(13-8-9-16-17(11-13)32-12-31-16)19-20(15-6-3-4-10-25-15)27(23(30)22(19)29)24-26-14-5-1-2-7-18(14)33-24/h1-11,20,28H,12H2/b21-19+
InChIKeyGQSNNDBHCOXSFV-XUTLUUPISA-N
XLogP4.05
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590463
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625769
(5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1157668
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723497
(4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590518
2-[(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 108723672
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724944
(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723210
(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723558
(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723379
(4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590532
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[3-(diethylamino)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 42952172

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590510) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccccc3s2)C(c2ccccn2)/C1=C(\O)c1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is GQSNNDBHCOXSFV-XUTLUUPISA-N. The full InChI is InChI=1S/C24H15N3O5S/c28-21(13-8-9-16-17(11-13)32-12-31-16)19-20(15-6-3-4-10-25-15)27(23(30)22(19)29)24-26-14-5-1-2-7-18(14)33-24/h1-11,20,28H,12H2/b21-19+.
What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 457.47 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).