methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate

C15H15FN2O4S — CID 7100589

IUPACmethyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
SMILESCOC(=O)[C@H]1SC[C@@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N21
InChIInChI=1S/C15H15FN2O4S/c1-22-15(21)14-18-11(8-23-14)13(20)17(7-12(18)19)6-9-2-4-10(16)5-3-9/h2-5,11,14H,6-8H2,1H3/t11-,14-/m1/s1
InChIKeyUUVYSRUTOWFSNO-BXUZGUMPSA-N
MW338.36 g/mol
LogP0.61
Rot. Bonds3

About methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate

methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate (PubChem CID 7100589) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
PubChem CID7100589
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC Namemethyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
SMILESCOC(=O)[C@H]1SC[C@@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N21
InChIInChI=1S/C15H15FN2O4S/c1-22-15(21)14-18-11(8-23-14)13(20)17(7-12(18)19)6-9-2-4-10(16)5-3-9/h2-5,11,14H,6-8H2,1H3/t11-,14-/m1/s1
InChIKeyUUVYSRUTOWFSNO-BXUZGUMPSA-N
XLogP0.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate with MolForge

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Related Compounds

methyl 7-[(4-chlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
CID 4663601
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
methyl (3R,8aS)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
CID 28905907
7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 44827800
methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate
CID 7100533
9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
CID 154579871
methyl (1R,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99986274
2-[(4-fluorophenyl)methyl]-9-(2-pyridin-4-ylacetyl)-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
CID 154579884
2,8-dibenzyl-6-methyl-3,6,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4,7-trione
CID 85064927
3-butan-2-yl-1-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 64878994
(2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 40872511
N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2-methoxyacetamide
CID 40911335

Frequently Asked Questions

What is the IUPAC name of methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The IUPAC name of methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate (CID 7100589) is methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate.
What is the SMILES notation for methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The canonical SMILES for methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate is COC(=O)[C@H]1SC[C@@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N21.
What is the InChIKey of methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
The InChIKey is UUVYSRUTOWFSNO-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c1-22-15(21)14-18-11(8-23-14)13(20)17(7-12(18)19)6-9-2-4-10(16)5-3-9/h2-5,11,14H,6-8H2,1H3/t11-,14-/m1/s1.
What are the key properties of methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate?
methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate is sourced from PubChem (CID 7100589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).