2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H9F3N2O3S — CID 79258546

IUPAC2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ncsc1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H9F3N2O3S/c1-5-7(18-4-13-5)8(17)14(2-6(15)16)3-9(10,11)12/h4H,2-3H2,1H3,(H,15,16)
InChIKeyQAUSJHLWYCSJPC-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.54
Rot. Bonds4

About 2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258546) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258546
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ncsc1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H9F3N2O3S/c1-5-7(18-4-13-5)8(17)14(2-6(15)16)3-9(10,11)12/h4H,2-3H2,1H3,(H,15,16)
InChIKeyQAUSJHLWYCSJPC-UHFFFAOYSA-N
XLogP1.54
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258546) is 2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ncsc1C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is QAUSJHLWYCSJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-5-7(18-4-13-5)8(17)14(2-6(15)16)3-9(10,11)12/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 282.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).