3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid

C10H10F3N3O4S — CID 39176031

IUPAC3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1csc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C10H10F3N3O4S/c1-16(3-2-6(17)18)7(19)5-4-21-9(14-5)15-8(20)10(11,12)13/h4H,2-3H2,1H3,(H,17,18)(H,14,15,20)
InChIKeyJNTQYMNNNUJRRN-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.19
Rot. Bonds5

About 3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid

3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 39176031) has the molecular formula C10H10F3N3O4S and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID39176031
Molecular FormulaC10H10F3N3O4S
Molecular Weight325.27 g/mol
Exact Mass325.03
IUPAC Name3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1csc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C10H10F3N3O4S/c1-16(3-2-6(17)18)7(19)5-4-21-9(14-5)15-8(20)10(11,12)13/h4H,2-3H2,1H3,(H,17,18)(H,14,15,20)
InChIKeyJNTQYMNNNUJRRN-UHFFFAOYSA-N
XLogP1.19
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 39176031) is 3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)c1csc(NC(=O)C(F)(F)F)n1.
What is the InChIKey of 3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is JNTQYMNNNUJRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O4S/c1-16(3-2-6(17)18)7(19)5-4-21-9(14-5)15-8(20)10(11,12)13/h4H,2-3H2,1H3,(H,17,18)(H,14,15,20).
What are the key properties of 3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid?
3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 325.27 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 39176031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).