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

C13H18F3N3O4S2 — CID 171672547

IUPAC2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O2S2.C2HF3O2/c1-18(15,16)14-6-3-9-10(14)2-5-13(9)8-11-12-4-7-17-11;3-2(4,5)1(6)7/h4,7,9-10H,2-3,5-6,8H2,1H3;(H,6,7)/t9-,10+;/m1./s1
InChIKeyXDJXROODKDDXNS-UXQCFNEQSA-N
MW401.43 g/mol
LogP1.38
Rot. Bonds3

About 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;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;2,2,2-trifluoroacetic acid (PubChem CID 171672547) has the molecular formula C13H18F3N3O4S2 and a molecular weight of 401.43 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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID171672547
Molecular FormulaC13H18F3N3O4S2
Molecular Weight401.43 g/mol
Exact Mass401.07
IUPAC Name2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O2S2.C2HF3O2/c1-18(15,16)14-6-3-9-10(14)2-5-13(9)8-11-12-4-7-17-11;3-2(4,5)1(6)7/h4,7,9-10H,2-3,5-6,8H2,1H3;(H,6,7)/t9-,10+;/m1./s1
InChIKeyXDJXROODKDDXNS-UXQCFNEQSA-N
XLogP1.38
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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;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;2,2,2-trifluoroacetic acid (CID 171672547) is 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;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;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;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.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;2,2,2-trifluoroacetic acid?
The InChIKey is XDJXROODKDDXNS-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H17N3O2S2.C2HF3O2/c1-18(15,16)14-6-3-9-10(14)2-5-13(9)8-11-12-4-7-17-11;3-2(4,5)1(6)7/h4,7,9-10H,2-3,5-6,8H2,1H3;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 401.43 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).