1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione

C6H6N2O3S — CID 11788693

IUPAC1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
SMILESO=C1NCC(=O)N2C(=O)SCC12
InChIInChI=1S/C6H6N2O3S/c9-4-1-7-5(10)3-2-12-6(11)8(3)4/h3H,1-2H2,(H,7,10)
InChIKeyYSHDADHSNCFJPS-UHFFFAOYSA-N
MW186.19 g/mol
LogP-0.82
Rot. Bonds

About 1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione

1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione (PubChem CID 11788693) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione.

Molecular Properties

Compound Name1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
PubChem CID11788693
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
SMILESO=C1NCC(=O)N2C(=O)SCC12
InChIInChI=1S/C6H6N2O3S/c9-4-1-7-5(10)3-2-12-6(11)8(3)4/h3H,1-2H2,(H,7,10)
InChIKeyYSHDADHSNCFJPS-UHFFFAOYSA-N
XLogP-0.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The IUPAC name of 1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione (CID 11788693) is 1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione.
What is the SMILES notation for 1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The canonical SMILES for 1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione is O=C1NCC(=O)N2C(=O)SCC12.
What is the InChIKey of 1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The InChIKey is YSHDADHSNCFJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c9-4-1-7-5(10)3-2-12-6(11)8(3)4/h3H,1-2H2,(H,7,10).
What are the key properties of 1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione has a molecular weight of 186.19 g/mol, XLogP of -0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione is sourced from PubChem (CID 11788693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).