5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C16H18BrN3O2S — CID 75081340

IUPAC5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)C1CCN(c2ccc(Br)cc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C16H18BrN3O2S/c1-19(2)12-5-6-20(9-12)13-4-3-11(17)7-10(13)8-14-15(21)18-16(22)23-14/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,18,21,22)
InChIKeyGQZNMLNYZBPJEJ-UHFFFAOYSA-N
MW396.31 g/mol
LogP2.91
Rot. Bonds3

About 5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75081340) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is 5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75081340
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)C1CCN(c2ccc(Br)cc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C16H18BrN3O2S/c1-19(2)12-5-6-20(9-12)13-4-3-11(17)7-10(13)8-14-15(21)18-16(22)23-14/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,18,21,22)
InChIKeyGQZNMLNYZBPJEJ-UHFFFAOYSA-N
XLogP2.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75081340) is 5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)C1CCN(c2ccc(Br)cc2C=C2SC(=O)NC2=O)C1.
What is the InChIKey of 5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GQZNMLNYZBPJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c1-19(2)12-5-6-20(9-12)13-4-3-11(17)7-10(13)8-14-15(21)18-16(22)23-14/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,18,21,22).
What are the key properties of 5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 396.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75081340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).