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

C13H19N3O2S2 — CID 97378559

IUPAC2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
SMILESO=S(=O)(C1CC1)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1
InChIInChI=1S/C13H19N3O2S2/c17-20(18,10-1-2-10)16-7-4-11-12(16)3-6-15(11)9-13-14-5-8-19-13/h5,8,10-12H,1-4,6-7,9H2/t11-,12+/m1/s1
InChIKeyPRKQOHWMXKDDCG-NEPJUHHUSA-N
MW313.45 g/mol
LogP1.28
Rot. Bonds4

About 2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole

2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole (PubChem CID 97378559) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
PubChem CID97378559
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
SMILESO=S(=O)(C1CC1)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1
InChIInChI=1S/C13H19N3O2S2/c17-20(18,10-1-2-10)16-7-4-11-12(16)3-6-15(11)9-13-14-5-8-19-13/h5,8,10-12H,1-4,6-7,9H2/t11-,12+/m1/s1
InChIKeyPRKQOHWMXKDDCG-NEPJUHHUSA-N
XLogP1.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole (CID 97378559) is 2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole is O=S(=O)(C1CC1)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.
What is the InChIKey of 2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
The InChIKey is PRKQOHWMXKDDCG-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c17-20(18,10-1-2-10)16-7-4-11-12(16)3-6-15(11)9-13-14-5-8-19-13/h5,8,10-12H,1-4,6-7,9H2/t11-,12+/m1/s1.
What are the key properties of 2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole has a molecular weight of 313.45 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97378559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).