(5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C17H10BrN3O2S — CID 155568099

IUPAC(5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(-n3ccc4c(Br)ccnc43)cc2)S1
InChIInChI=1S/C17H10BrN3O2S/c18-13-5-7-19-15-12(13)6-8-21(15)11-3-1-10(2-4-11)9-14-16(22)20-17(23)24-14/h1-9H,(H,20,22,23)/b14-9+
InChIKeyYAZFVSUANGBNBJ-NTEUORMPSA-N
MW400.26 g/mol
LogP4.11
Rot. Bonds2

About (5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 155568099) has the molecular formula C17H10BrN3O2S and a molecular weight of 400.26 g/mol. Its IUPAC name is (5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID155568099
Molecular FormulaC17H10BrN3O2S
Molecular Weight400.26 g/mol
Exact Mass398.97
IUPAC Name(5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(-n3ccc4c(Br)ccnc43)cc2)S1
InChIInChI=1S/C17H10BrN3O2S/c18-13-5-7-19-15-12(13)6-8-21(15)11-3-1-10(2-4-11)9-14-16(22)20-17(23)24-14/h1-9H,(H,20,22,23)/b14-9+
InChIKeyYAZFVSUANGBNBJ-NTEUORMPSA-N
XLogP4.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.11
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'}

Analyze (5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 155568099) is (5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc(-n3ccc4c(Br)ccnc43)cc2)S1.
What is the InChIKey of (5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YAZFVSUANGBNBJ-NTEUORMPSA-N. The full InChI is InChI=1S/C17H10BrN3O2S/c18-13-5-7-19-15-12(13)6-8-21(15)11-3-1-10(2-4-11)9-14-16(22)20-17(23)24-14/h1-9H,(H,20,22,23)/b14-9+.
What are the key properties of (5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 400.26 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(4-bromopyrrolo[2,3-b]pyridin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 155568099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).