3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione

C15H11BrN2O3S — CID 70530067

IUPAC3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(CCc2csc(-c3ccc(Br)cc3)n2)=C1O
InChIInChI=1S/C15H11BrN2O3S/c16-9-3-1-8(2-4-9)15-17-10(7-22-15)5-6-11-12(19)14(21)18-13(11)20/h1-4,7H,5-6H2,(H2,18,19,20,21)
InChIKeyFSCPQWCSZMIUOQ-UHFFFAOYSA-N
MW379.24 g/mol
LogP2.97
Rot. Bonds4

About 3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione

3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione (PubChem CID 70530067) has the molecular formula C15H11BrN2O3S and a molecular weight of 379.24 g/mol. Its IUPAC name is 3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione
PubChem CID70530067
Molecular FormulaC15H11BrN2O3S
Molecular Weight379.24 g/mol
Exact Mass377.97
IUPAC Name3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(CCc2csc(-c3ccc(Br)cc3)n2)=C1O
InChIInChI=1S/C15H11BrN2O3S/c16-9-3-1-8(2-4-9)15-17-10(7-22-15)5-6-11-12(19)14(21)18-13(11)20/h1-4,7H,5-6H2,(H2,18,19,20,21)
InChIKeyFSCPQWCSZMIUOQ-UHFFFAOYSA-N
XLogP2.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-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 3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione (CID 70530067) is 3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione is O=C1NC(=O)C(CCc2csc(-c3ccc(Br)cc3)n2)=C1O.
What is the InChIKey of 3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione?
The InChIKey is FSCPQWCSZMIUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3S/c16-9-3-1-8(2-4-9)15-17-10(7-22-15)5-6-11-12(19)14(21)18-13(11)20/h1-4,7H,5-6H2,(H2,18,19,20,21).
What are the key properties of 3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione?
3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione has a molecular weight of 379.24 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]ethyl]-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 70530067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).