2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid

C8H9F3N2O3S — CID 80571572

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCOCC(F)(F)F)s1
InChIInChI=1S/C8H9F3N2O3S/c9-8(10,11)4-16-2-1-12-7-13-3-5(17-7)6(14)15/h3H,1-2,4H2,(H,12,13)(H,14,15)
InChIKeyMDFSIONEAVQGSZ-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.83
Rot. Bonds6

About 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid

2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80571572) has the molecular formula C8H9F3N2O3S and a molecular weight of 270.23 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID80571572
Molecular FormulaC8H9F3N2O3S
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCOCC(F)(F)F)s1
InChIInChI=1S/C8H9F3N2O3S/c9-8(10,11)4-16-2-1-12-7-13-3-5(17-7)6(14)15/h3H,1-2,4H2,(H,12,13)(H,14,15)
InChIKeyMDFSIONEAVQGSZ-UHFFFAOYSA-N
XLogP1.83
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Morpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 15475835
2-Acetamido-1,3-thiazole-5-carboxylic acid
CID 44118319
2-(Cyclopropylamino)-1,3-thiazole-5-carboxylic acid
CID 54595590
2-(Methylamino)-1,3-thiazole-5-carboxylic acid
CID 57971496
2-(2-Methylpropanamido)-1,3-thiazole-5-carboxylic acid
CID 138472962
Lithium 2-((2-methoxyethyl)amino)-1,3-thiazole-5-carboxylate
CID 138040570
2-(2-Hydroxyacetamido)-1,3-thiazole-5-carboxylic acid
CID 45089612
Methyl 2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate
CID 115409396
2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774314
2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774484
2-[2-(Difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175148006
2-[4-[2-(Difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175148721

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid (CID 80571572) is 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(NCCOCC(F)(F)F)s1.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MDFSIONEAVQGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S/c9-8(10,11)4-16-2-1-12-7-13-3-5(17-7)6(14)15/h3H,1-2,4H2,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid?
2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 270.23 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80571572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).