2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole

C11H15BrN2S — CID 131081685

IUPAC2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole
SMILESBrc1csc(N2C[C@H]3CCCC[C@H]3C2)n1
InChIInChI=1S/C11H15BrN2S/c12-10-7-15-11(13-10)14-5-8-3-1-2-4-9(8)6-14/h7-9H,1-6H2/t8-,9+
InChIKeyMCNKGKXIVSHLQV-DTORHVGOSA-N
MW287.23 g/mol
LogP3.53
Rot. Bonds1

About 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole

2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole (PubChem CID 131081685) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole
PubChem CID131081685
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole
SMILESBrc1csc(N2C[C@H]3CCCC[C@H]3C2)n1
InChIInChI=1S/C11H15BrN2S/c12-10-7-15-11(13-10)14-5-8-3-1-2-4-9(8)6-14/h7-9H,1-6H2/t8-,9+
InChIKeyMCNKGKXIVSHLQV-DTORHVGOSA-N
XLogP3.53
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole?
The IUPAC name of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole (CID 131081685) is 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole.
What is the SMILES notation for 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole?
The canonical SMILES for 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole is Brc1csc(N2C[C@H]3CCCC[C@H]3C2)n1.
What is the InChIKey of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole?
The InChIKey is MCNKGKXIVSHLQV-DTORHVGOSA-N. The full InChI is InChI=1S/C11H15BrN2S/c12-10-7-15-11(13-10)14-5-8-3-1-2-4-9(8)6-14/h7-9H,1-6H2/t8-,9+.
What are the key properties of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole?
2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole has a molecular weight of 287.23 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-bromo-1,3-thiazole is sourced from PubChem (CID 131081685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).