2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C15H19F6N3O6S2 — CID 155862216

About 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862216) has the molecular formula C15H19F6N3O6S2 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155862216
• Molecular Formula: C15H19F6N3O6S2
• Molecular Weight: 515.45 g/mol
• Exact Mass: 515.06
• IUPAC Name: 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C11H17N3O2S2.2C2HF3O2/c1-18(15,16)14-6-3-9-10(14)2-5-13(9)8-11-12-4-7-17-11;2*3-2(4,5)1(6)7/h4,7,9-10H,2-3,5-6,8H2,1H3;2*(H,6,7)/t9-,10+;;/m1../s1
• InChIKey: HGJSRAYIUARSRI-NKRBYZSKSA-N
• XLogP: 2.02
• TPSA: 128.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155862216) is 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HGJSRAYIUARSRI-NKRBYZSKSA-N. The full InChI is InChI=1S/C11H17N3O2S2.2C2HF3O2/c1-18(15,16)14-6-3-9-10(14)2-5-13(9)8-11-12-4-7-17-11;2*3-2(4,5)1(6)7/h4,7,9-10H,2-3,5-6,8H2,1H3;2*(H,6,7)/t9-,10+;;/m1../s1.

What are the key properties of 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 515.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).