7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione

C14H13F3N2O2S — CID 4910947

IUPAC7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
SMILESO=C1C2CSCN2C(=O)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)10-3-1-2-9(4-10)5-18-6-12(20)19-8-22-7-11(19)13(18)21/h1-4,11H,5-8H2
InChIKeyXTYJQQNPUDHFNG-UHFFFAOYSA-N
MW330.33 g/mol
LogP1.95
Rot. Bonds2

About 7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione

7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione (PubChem CID 4910947) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione.

Molecular Properties

Compound Name7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
PubChem CID4910947
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
SMILESO=C1C2CSCN2C(=O)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)10-3-1-2-9(4-10)5-18-6-12(20)19-8-22-7-11(19)13(18)21/h1-4,11H,5-8H2
InChIKeyXTYJQQNPUDHFNG-UHFFFAOYSA-N
XLogP1.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7aR)-6-[[3-(trifluoromethyl)phenyl]methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 110191703
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64884561
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 87022452
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
4-[(5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl)methyl]-N-(1-phenylethyl)benzamide
CID 46277163
4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-pyrrol-2-one
CID 174649113
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
1-methyl-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159945
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65362122

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The IUPAC name of 7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione (CID 4910947) is 7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione.
What is the SMILES notation for 7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The canonical SMILES for 7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione is O=C1C2CSCN2C(=O)CN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The InChIKey is XTYJQQNPUDHFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c15-14(16,17)10-3-1-2-9(4-10)5-18-6-12(20)19-8-22-7-11(19)13(18)21/h1-4,11H,5-8H2.
What are the key properties of 7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione has a molecular weight of 330.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione is sourced from PubChem (CID 4910947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).