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

C13H7BrN2O3S — CID 70529379

IUPAC3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2csc(-c3cccc(Br)c3)n2)=C1O
InChIInChI=1S/C13H7BrN2O3S/c14-7-3-1-2-6(4-7)13-15-8(5-20-13)9-10(17)12(19)16-11(9)18/h1-5H,(H2,16,17,18,19)
InChIKeyYSTFUHAHFXDEOW-UHFFFAOYSA-N
MW351.18 g/mol
LogP2.50
Rot. Bonds2

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

3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione (PubChem CID 70529379) has the molecular formula C13H7BrN2O3S and a molecular weight of 351.18 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione
PubChem CID70529379
Molecular FormulaC13H7BrN2O3S
Molecular Weight351.18 g/mol
Exact Mass349.94
IUPAC Name3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2csc(-c3cccc(Br)c3)n2)=C1O
InChIInChI=1S/C13H7BrN2O3S/c14-7-3-1-2-6(4-7)13-15-8(5-20-13)9-10(17)12(19)16-11(9)18/h1-5H,(H2,16,17,18,19)
InChIKeyYSTFUHAHFXDEOW-UHFFFAOYSA-N
XLogP2.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione (CID 70529379) is 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione is O=C1NC(=O)C(c2csc(-c3cccc(Br)c3)n2)=C1O.
What is the InChIKey of 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione?
The InChIKey is YSTFUHAHFXDEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O3S/c14-7-3-1-2-6(4-7)13-15-8(5-20-13)9-10(17)12(19)16-11(9)18/h1-5H,(H2,16,17,18,19).
What are the key properties of 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione?
3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione has a molecular weight of 351.18 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 70529379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).