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

C9H10F3N3O3S — CID 79258007

IUPAC2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESNCc1nc(C(=O)N(CC(=O)O)CC(F)(F)F)cs1
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)4-15(2-7(16)17)8(18)5-3-19-6(1-13)14-5/h3H,1-2,4,13H2,(H,16,17)
InChIKeyPJJNVIKZSVCXJP-UHFFFAOYSA-N
MW297.26 g/mol
LogP0.69
Rot. Bonds5

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

2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258007) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258007
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESNCc1nc(C(=O)N(CC(=O)O)CC(F)(F)F)cs1
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)4-15(2-7(16)17)8(18)5-3-19-6(1-13)14-5/h3H,1-2,4,13H2,(H,16,17)
InChIKeyPJJNVIKZSVCXJP-UHFFFAOYSA-N
XLogP0.69
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258007) is 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid is NCc1nc(C(=O)N(CC(=O)O)CC(F)(F)F)cs1.
What is the InChIKey of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PJJNVIKZSVCXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c10-9(11,12)4-15(2-7(16)17)8(18)5-3-19-6(1-13)14-5/h3H,1-2,4,13H2,(H,16,17).
What are the key properties of 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 297.26 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).