2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C15H16F3N3O4S2 — CID 166263804

About 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166263804) has the molecular formula C15H16F3N3O4S2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 166263804
• Molecular Formula: C15H16F3N3O4S2
• Molecular Weight: 423.44 g/mol
• Exact Mass: 423.05
• IUPAC Name: 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(NCc1nc(C2CC2)cs1)c1nc(C(=O)O)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H15N3O2S2.C2HF3O2/c1-7(12-16-10(6-20-12)13(17)18)14-4-11-15-9(5-19-11)8-2-3-8;3-2(4,5)1(6)7/h5-8,14H,2-4H2,1H3,(H,17,18);(H,6,7)
• InChIKey: RYMMIZMRYLOBOS-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 112.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.44
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 166263804) is 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is CC(NCc1nc(C2CC2)cs1)c1nc(C(=O)O)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is RYMMIZMRYLOBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2.C2HF3O2/c1-7(12-16-10(6-20-12)13(17)18)14-4-11-15-9(5-19-11)8-2-3-8;3-2(4,5)1(6)7/h5-8,14H,2-4H2,1H3,(H,17,18);(H,6,7).

What are the key properties of 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 423.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166263804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).