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

C8H8BrN3O2S — CID 79399068

IUPAC4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1nc(Br)cs1
InChIInChI=1S/C8H8BrN3O2S/c1-4-7(14)11-6(13)2-12(4)8-10-5(9)3-15-8/h3-4H,2H2,1H3,(H,11,13,14)
InChIKeyZGTLBMSLSKZQPL-UHFFFAOYSA-N
MW290.14 g/mol
LogP0.76
Rot. Bonds1

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

4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione (PubChem CID 79399068) has the molecular formula C8H8BrN3O2S and a molecular weight of 290.14 g/mol. Its IUPAC name is 4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione
PubChem CID79399068
Molecular FormulaC8H8BrN3O2S
Molecular Weight290.14 g/mol
Exact Mass288.95
IUPAC Name4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1nc(Br)cs1
InChIInChI=1S/C8H8BrN3O2S/c1-4-7(14)11-6(13)2-12(4)8-10-5(9)3-15-8/h3-4H,2H2,1H3,(H,11,13,14)
InChIKeyZGTLBMSLSKZQPL-UHFFFAOYSA-N
XLogP0.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 50.76
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-methylpiperazine-2,6-dione?
The IUPAC name of 4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione (CID 79399068) is 4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1c1nc(Br)cs1.
What is the InChIKey of 4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione?
The InChIKey is ZGTLBMSLSKZQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O2S/c1-4-7(14)11-6(13)2-12(4)8-10-5(9)3-15-8/h3-4H,2H2,1H3,(H,11,13,14).
What are the key properties of 4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione?
4-(4-bromo-1,3-thiazol-2-yl)-3-methylpiperazine-2,6-dione has a molecular weight of 290.14 g/mol, XLogP of 0.76, 1 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-methylpiperazine-2,6-dione is sourced from PubChem (CID 79399068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).