1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

C11H10F3N3O4S — CID 82033333

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

1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 82033333) has the molecular formula C11H10F3N3O4S and a molecular weight of 337.28 g/mol. Its IUPAC name is 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 82033333
• Molecular Formula: C11H10F3N3O4S
• Molecular Weight: 337.28 g/mol
• Exact Mass: 337.03
• IUPAC Name: 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)C1CCCN1C(=O)c1csc(NC(=O)C(F)(F)F)n1
• InChI: InChI=1S/C11H10F3N3O4S/c12-11(13,14)9(21)16-10-15-5(4-22-10)7(18)17-3-1-2-6(17)8(19)20/h4,6H,1-3H2,(H,19,20)(H,15,16,21)
• InChIKey: DUIKCZYAYVYNSC-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.28
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 82033333) is 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1csc(NC(=O)C(F)(F)F)n1.

What is the InChIKey of 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DUIKCZYAYVYNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O4S/c12-11(13,14)9(21)16-10-15-5(4-22-10)7(18)17-3-1-2-6(17)8(19)20/h4,6H,1-3H2,(H,19,20)(H,15,16,21).

What are the key properties of 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?

1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 337.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82033333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).