methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate

C9H9N3O4S — CID 115424764

IUPACmethyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(N2CC(=O)NC(=O)C2)n1
InChIInChI=1S/C9H9N3O4S/c1-16-8(15)5-4-17-9(10-5)12-2-6(13)11-7(14)3-12/h4H,2-3H2,1H3,(H,11,13,14)
InChIKeyKUFBKKQMRXOBEY-UHFFFAOYSA-N
MW255.25 g/mol
LogP-0.61
Rot. Bonds2

About methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate

methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 115424764) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID115424764
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Namemethyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(N2CC(=O)NC(=O)C2)n1
InChIInChI=1S/C9H9N3O4S/c1-16-8(15)5-4-17-9(10-5)12-2-6(13)11-7(14)3-12/h4H,2-3H2,1H3,(H,11,13,14)
InChIKeyKUFBKKQMRXOBEY-UHFFFAOYSA-N
XLogP-0.61
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(3-azaspiro[5.5]undecan-3-yl)-1,3-thiazole-4-carboxylate
CID 115424343
methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylate
CID 104961725
methyl 2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-thiazole-4-carboxylate
CID 113307120
methyl 2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1,3-thiazole-4-carboxylate
CID 70845976
methyl 2-(2,2,6-trimethylmorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 113306904
methyl 2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 113307122
methyl 2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115423691
methyl 2-(4-pyridin-2-yloxypiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 70845805
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568485
methyl 2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115423688
methyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925304

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate (CID 115424764) is methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(N2CC(=O)NC(=O)C2)n1.
What is the InChIKey of methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is KUFBKKQMRXOBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c1-16-8(15)5-4-17-9(10-5)12-2-6(13)11-7(14)3-12/h4H,2-3H2,1H3,(H,11,13,14).
What are the key properties of methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate?
methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 255.25 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115424764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).