2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid

C9H12N2O4S — CID 12613553

IUPAC2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid
SMILESCC1(C)SC2C(=O)NCC(=O)N2C1C(=O)O
InChIInChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-4(12)3-10-6(13)7(11)16-9/h5,7H,3H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyWPOKWXGMFDSPMA-UHFFFAOYSA-N
MW244.27 g/mol
LogP-0.75
Rot. Bonds1

About 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid

2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid (PubChem CID 12613553) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid
PubChem CID12613553
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid
SMILESCC1(C)SC2C(=O)NCC(=O)N2C1C(=O)O
InChIInChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-4(12)3-10-6(13)7(11)16-9/h5,7H,3H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyWPOKWXGMFDSPMA-UHFFFAOYSA-N
XLogP-0.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid (CID 12613553) is 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid is CC1(C)SC2C(=O)NCC(=O)N2C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid?
The InChIKey is WPOKWXGMFDSPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-4(12)3-10-6(13)7(11)16-9/h5,7H,3H2,1-2H3,(H,10,13)(H,14,15).
What are the key properties of 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid?
2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 12613553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).