2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole

C15H17FN2S — CID 79147801

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole
SMILESFc1ccc2nc(C3CC4CCCCC4N3)sc2c1
InChIInChI=1S/C15H17FN2S/c16-10-5-6-12-14(8-10)19-15(18-12)13-7-9-3-1-2-4-11(9)17-13/h5-6,8-9,11,13,17H,1-4,7H2
InChIKeyBYQQZNWMBCLUTG-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.03
Rot. Bonds1

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole (PubChem CID 79147801) has the molecular formula C15H17FN2S and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole
PubChem CID79147801
Molecular FormulaC15H17FN2S
Molecular Weight276.38 g/mol
Exact Mass276.11
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole
SMILESFc1ccc2nc(C3CC4CCCCC4N3)sc2c1
InChIInChI=1S/C15H17FN2S/c16-10-5-6-12-14(8-10)19-15(18-12)13-7-9-3-1-2-4-11(9)17-13/h5-6,8-9,11,13,17H,1-4,7H2
InChIKeyBYQQZNWMBCLUTG-UHFFFAOYSA-N
XLogP4.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole (CID 79147801) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole is Fc1ccc2nc(C3CC4CCCCC4N3)sc2c1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole?
The InChIKey is BYQQZNWMBCLUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S/c16-10-5-6-12-14(8-10)19-15(18-12)13-7-9-3-1-2-4-11(9)17-13/h5-6,8-9,11,13,17H,1-4,7H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole has a molecular weight of 276.38 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-6-fluoro-1,3-benzothiazole is sourced from PubChem (CID 79147801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).