2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole

C9H13N3S — CID 60916661

IUPAC2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
SMILESc1csc(N2CC3CNCC3C2)n1
InChIInChI=1S/C9H13N3S/c1-2-13-9(11-1)12-5-7-3-10-4-8(7)6-12/h1-2,7-8,10H,3-6H2
InChIKeyNHVKJXZNCUGPOF-UHFFFAOYSA-N
MW195.29 g/mol
LogP0.80
Rot. Bonds1

About 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole (PubChem CID 60916661) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
PubChem CID60916661
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
SMILESc1csc(N2CC3CNCC3C2)n1
InChIInChI=1S/C9H13N3S/c1-2-13-9(11-1)12-5-7-3-10-4-8(7)6-12/h1-2,7-8,10H,3-6H2
InChIKeyNHVKJXZNCUGPOF-UHFFFAOYSA-N
XLogP0.80
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
The IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole (CID 60916661) is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole.
What is the SMILES notation for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
The canonical SMILES for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole is c1csc(N2CC3CNCC3C2)n1.
What is the InChIKey of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
The InChIKey is NHVKJXZNCUGPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-2-13-9(11-1)12-5-7-3-10-4-8(7)6-12/h1-2,7-8,10H,3-6H2.
What are the key properties of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole has a molecular weight of 195.29 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole is sourced from PubChem (CID 60916661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).