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

C16H21F6N3O6S2 — CID 155839163

IUPAC4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O2S2.2C2HF3O2/c1-9-13-10(8-18-9)7-14-5-3-12-11(14)4-6-15(12)19(2,16)17;2*3-2(4,5)1(6)7/h8,11-12H,3-7H2,1-2H3;2*(H,6,7)/t11-,12+;;/m1../s1
InChIKeySNTCXZZTKWUKRB-QBKBNCOFSA-N
MW529.48 g/mol
LogP2.33
Rot. Bonds3

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

4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839163) has the molecular formula C16H21F6N3O6S2 and a molecular weight of 529.48 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839163
Molecular FormulaC16H21F6N3O6S2
Molecular Weight529.48 g/mol
Exact Mass529.08
IUPAC Name4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O2S2.2C2HF3O2/c1-9-13-10(8-18-9)7-14-5-3-12-11(14)4-6-15(12)19(2,16)17;2*3-2(4,5)1(6)7/h8,11-12H,3-7H2,1-2H3;2*(H,6,7)/t11-,12+;;/m1../s1
InChIKeySNTCXZZTKWUKRB-QBKBNCOFSA-N
XLogP2.33
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155839163) is 4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SNTCXZZTKWUKRB-QBKBNCOFSA-N. The full InChI is InChI=1S/C12H19N3O2S2.2C2HF3O2/c1-9-13-10(8-18-9)7-14-5-3-12-11(14)4-6-15(12)19(2,16)17;2*3-2(4,5)1(6)7/h8,11-12H,3-7H2,1-2H3;2*(H,6,7)/t11-,12+;;/m1../s1.
What are the key properties of 4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 529.48 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).