4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione

C9H10BrN3O2S — CID 79399309

IUPAC4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1nc(Br)cs1
InChIInChI=1S/C9H10BrN3O2S/c1-2-5-8(15)12-7(14)3-13(5)9-11-6(10)4-16-9/h4-5H,2-3H2,1H3,(H,12,14,15)
InChIKeyVVURMWJAUDEJNZ-UHFFFAOYSA-N
MW304.17 g/mol
LogP1.15
Rot. Bonds2

About 4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione

4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione (PubChem CID 79399309) has the molecular formula C9H10BrN3O2S and a molecular weight of 304.17 g/mol. Its IUPAC name is 4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione
PubChem CID79399309
Molecular FormulaC9H10BrN3O2S
Molecular Weight304.17 g/mol
Exact Mass302.97
IUPAC Name4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1nc(Br)cs1
InChIInChI=1S/C9H10BrN3O2S/c1-2-5-8(15)12-7(14)3-13(5)9-11-6(10)4-16-9/h4-5H,2-3H2,1H3,(H,12,14,15)
InChIKeyVVURMWJAUDEJNZ-UHFFFAOYSA-N
XLogP1.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 51.15
H-Bond Donors ≤ 51
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 4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione (CID 79399309) is 4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1nc(Br)cs1.
What is the InChIKey of 4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione?
The InChIKey is VVURMWJAUDEJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2S/c1-2-5-8(15)12-7(14)3-13(5)9-11-6(10)4-16-9/h4-5H,2-3H2,1H3,(H,12,14,15).
What are the key properties of 4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione?
4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione has a molecular weight of 304.17 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 79399309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).