3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid

C9H12N2O4S — CID 169441260

IUPAC3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1NC(=O)C2CSCN2C1=O
InChIInChI=1S/C9H12N2O4S/c12-7(13)2-1-5-9(15)11-4-16-3-6(11)8(14)10-5/h5-6H,1-4H2,(H,10,14)(H,12,13)/t5-,6?/m0/s1
InChIKeySIHJCGBZTATYLB-ZBHICJROSA-N
MW244.27 g/mol
LogP-0.75
Rot. Bonds3

About 3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid

3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid (PubChem CID 169441260) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid
PubChem CID169441260
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1NC(=O)C2CSCN2C1=O
InChIInChI=1S/C9H12N2O4S/c12-7(13)2-1-5-9(15)11-4-16-3-6(11)8(14)10-5/h5-6H,1-4H2,(H,10,14)(H,12,13)/t5-,6?/m0/s1
InChIKeySIHJCGBZTATYLB-ZBHICJROSA-N
XLogP-0.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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 3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid?
The IUPAC name of 3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid (CID 169441260) is 3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid?
The canonical SMILES for 3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid is O=C(O)CC[C@@H]1NC(=O)C2CSCN2C1=O.
What is the InChIKey of 3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid?
The InChIKey is SIHJCGBZTATYLB-ZBHICJROSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-7(13)2-1-5-9(15)11-4-16-3-6(11)8(14)10-5/h5-6H,1-4H2,(H,10,14)(H,12,13)/t5-,6?/m0/s1.
What are the key properties of 3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid?
3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid has a molecular weight of 244.27 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-5,8-dioxo-3,6,7,8a-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-6-yl]propanoic acid is sourced from PubChem (CID 169441260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).