ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid

C12H15F3N2O4S — CID 70248088

IUPACethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)Cc1nc2c(s1)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O2S.C2HF3O2/c1-2-14-10(13)5-9-12-7-3-4-11-6-8(7)15-9;3-2(4,5)1(6)7/h11H,2-6H2,1H3;(H,6,7)
InChIKeyZDOALVZRUSJYGT-UHFFFAOYSA-N
MW340.32 g/mol
LogP1.53
Rot. Bonds3

About ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid

ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid (PubChem CID 70248088) has the molecular formula C12H15F3N2O4S and a molecular weight of 340.32 g/mol. Its IUPAC name is ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid
PubChem CID70248088
Molecular FormulaC12H15F3N2O4S
Molecular Weight340.32 g/mol
Exact Mass340.07
IUPAC Nameethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)Cc1nc2c(s1)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O2S.C2HF3O2/c1-2-14-10(13)5-9-12-7-3-4-11-6-8(7)15-9;3-2(4,5)1(6)7/h11H,2-6H2,1H3;(H,6,7)
InChIKeyZDOALVZRUSJYGT-UHFFFAOYSA-N
XLogP1.53
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-Bromo-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine trifluoroacetate
CID 17842573
2-Methoxy-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine trifluoroacetate
CID 122444692
4,5,6,7-Tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 155092592
4,5,6,7-Tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155092599
4-Methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 158704843
4,5,6,7-Tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 176101714
2,2,2-Trifluoroacetic acid;2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 176101734
Methyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid
CID 176111140
(4R)-4-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351655
(4R)-2-chloro-4-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351698
(4R)-2-cyclopropyl-4-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351777
(6R)-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid (CID 70248088) is ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid is CCOC(=O)Cc1nc2c(s1)CNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is ZDOALVZRUSJYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S.C2HF3O2/c1-2-14-10(13)5-9-12-7-3-4-11-6-8(7)15-9;3-2(4,5)1(6)7/h11H,2-6H2,1H3;(H,6,7).
What are the key properties of ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid?
ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 340.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70248088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).