butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate

C13H20N2O4S — CID 12613550

IUPACbutyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
SMILESCCCCOC(=O)C1SC(C)(C)C2C(=O)NCC(=O)N12
InChIInChI=1S/C13H20N2O4S/c1-4-5-6-19-12(18)11-15-8(16)7-14-10(17)9(15)13(2,3)20-11/h9,11H,4-7H2,1-3H3,(H,14,17)
InChIKeyGFAIHUPRNJSSMF-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.51
Rot. Bonds4

About butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate

butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate (PubChem CID 12613550) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
PubChem CID12613550
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namebutyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
SMILESCCCCOC(=O)C1SC(C)(C)C2C(=O)NCC(=O)N12
InChIInChI=1S/C13H20N2O4S/c1-4-5-6-19-12(18)11-15-8(16)7-14-10(17)9(15)13(2,3)20-11/h9,11H,4-7H2,1-3H3,(H,14,17)
InChIKeyGFAIHUPRNJSSMF-UHFFFAOYSA-N
XLogP0.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-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

4-Thiazolidinecarboxylic acid, 2,5,5-trimethyl-2-(2-(4-morpholinyl)-2-oxoethyl)-
CID 3069933
[(1-Oxo-hexahydro-pyrrolo[2,1-c][1,4]thiazine-4-carbonyl)-amino]-acetic acid methyl ester
CID 59159408
Ethyl 2-(2-ethoxy-1-formamido-2-oxo-ethyl)-5,5-dimethyl-thiazolidine-4-carboxylate
CID 504548
Methyl 2-(2,2,5,5-tetramethyl-3-(2-((piperidine-1-carbonothioyl)thio)acetyl)thiazolidine-4-carboxamido)acetate
CID 134818046
Ethyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 314848
Butyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidine-2-carboxylate
CID 12613551
1,1-Dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylic acid
CID 12613552
2,2-Dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid
CID 12613553
Methyl 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylate
CID 12613554
Methyl 3-(methylamino)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate
CID 22894548
Ethyl 3-acetyl-4-[(2-ethoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-2-carboxylate
CID 89508756
ethyl 3-acetyl-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-2-carboxylate
CID 89508757

Frequently Asked Questions

What is the IUPAC name of butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The IUPAC name of butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate (CID 12613550) is butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate.
What is the SMILES notation for butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The canonical SMILES for butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate is CCCCOC(=O)C1SC(C)(C)C2C(=O)NCC(=O)N12.
What is the InChIKey of butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The InChIKey is GFAIHUPRNJSSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-5-6-19-12(18)11-15-8(16)7-14-10(17)9(15)13(2,3)20-11/h9,11H,4-7H2,1-3H3,(H,14,17).
What are the key properties of butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate is sourced from PubChem (CID 12613550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).