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

C12H11BrN2O2S — CID 2222713

IUPAC(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2/SC(=O)NC2=O)cc1Br
InChIInChI=1S/C12H11BrN2O2S/c1-15(2)9-4-3-7(5-8(9)13)6-10-11(16)14-12(17)18-10/h3-6H,1-2H3,(H,14,16,17)/b10-6+
InChIKeyQANNJOPPUUVABX-UXBLZVDNSA-N
MW327.20 g/mol
LogP2.84
Rot. Bonds2

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

(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2222713) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2222713
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2/SC(=O)NC2=O)cc1Br
InChIInChI=1S/C12H11BrN2O2S/c1-15(2)9-4-3-7(5-8(9)13)6-10-11(16)14-12(17)18-10/h3-6H,1-2H3,(H,14,16,17)/b10-6+
InChIKeyQANNJOPPUUVABX-UXBLZVDNSA-N
XLogP2.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2222713) is (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(/C=C2/SC(=O)NC2=O)cc1Br.
What is the InChIKey of (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QANNJOPPUUVABX-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-15(2)9-4-3-7(5-8(9)13)6-10-11(16)14-12(17)18-10/h3-6H,1-2H3,(H,14,16,17)/b10-6+.
What are the key properties of (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 327.20 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2222713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).