methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate

C15H16N2O4S — CID 102176428

IUPACmethyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate
SMILESCOC(=O)CN1CC(=O)N2[C@@H](c3ccccc3)SC[C@H]2C1=O
InChIInChI=1S/C15H16N2O4S/c1-21-13(19)8-16-7-12(18)17-11(14(16)20)9-22-15(17)10-5-3-2-4-6-10/h2-6,11,15H,7-9H2,1H3/t11-,15+/m0/s1
InChIKeyWKSNFSGTDPKHJU-XHDPSFHLSA-N
MW320.37 g/mol
LogP0.64
Rot. Bonds3

About methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate

methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate (PubChem CID 102176428) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate
PubChem CID102176428
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namemethyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate
SMILESCOC(=O)CN1CC(=O)N2[C@@H](c3ccccc3)SC[C@H]2C1=O
InChIInChI=1S/C15H16N2O4S/c1-21-13(19)8-16-7-12(18)17-11(14(16)20)9-22-15(17)10-5-3-2-4-6-10/h2-6,11,15H,7-9H2,1H3/t11-,15+/m0/s1
InChIKeyWKSNFSGTDPKHJU-XHDPSFHLSA-N
XLogP0.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate?
The IUPAC name of methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate (CID 102176428) is methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate?
The canonical SMILES for methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate is COC(=O)CN1CC(=O)N2[C@@H](c3ccccc3)SC[C@H]2C1=O.
What is the InChIKey of methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate?
The InChIKey is WKSNFSGTDPKHJU-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-21-13(19)8-16-7-12(18)17-11(14(16)20)9-22-15(17)10-5-3-2-4-6-10/h2-6,11,15H,7-9H2,1H3/t11-,15+/m0/s1.
What are the key properties of methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate?
methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate has a molecular weight of 320.37 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,8aR)-5,8-dioxo-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]acetate is sourced from PubChem (CID 102176428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).