2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H12F3N3O3S — CID 79265754

IUPAC2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1nccs1
InChIInChI=1S/C10H12F3N3O3S/c1-6(8-14-2-3-20-8)15-9(19)16(4-7(17)18)5-10(11,12)13/h2-3,6H,4-5H2,1H3,(H,15,19)(H,17,18)
InChIKeyZZPJBOKGSOCZCT-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.86
Rot. Bonds5

About 2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265754) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265754
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1nccs1
InChIInChI=1S/C10H12F3N3O3S/c1-6(8-14-2-3-20-8)15-9(19)16(4-7(17)18)5-10(11,12)13/h2-3,6H,4-5H2,1H3,(H,15,19)(H,17,18)
InChIKeyZZPJBOKGSOCZCT-UHFFFAOYSA-N
XLogP1.86
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265754) is 2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(NC(=O)N(CC(=O)O)CC(F)(F)F)c1nccs1.
What is the InChIKey of 2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ZZPJBOKGSOCZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-6(8-14-2-3-20-8)15-9(19)16(4-7(17)18)5-10(11,12)13/h2-3,6H,4-5H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 311.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-thiazol-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).