2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C15H20N2OS — CID 82753425

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(N3CCC4CCCCC43)sc21
InChIInChI=1S/C15H20N2OS/c18-13-7-3-5-11-14(13)19-15(16-11)17-9-8-10-4-1-2-6-12(10)17/h10,12H,1-9H2
InChIKeyWWAKJZWWEHLONA-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.43
Rot. Bonds1

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 82753425) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID82753425
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(N3CCC4CCCCC43)sc21
InChIInChI=1S/C15H20N2OS/c18-13-7-3-5-11-14(13)19-15(16-11)17-9-8-10-4-1-2-6-12(10)17/h10,12H,1-9H2
InChIKeyWWAKJZWWEHLONA-UHFFFAOYSA-N
XLogP3.43
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 82753425) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(N3CCC4CCCCC43)sc21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is WWAKJZWWEHLONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c18-13-7-3-5-11-14(13)19-15(16-11)17-9-8-10-4-1-2-6-12(10)17/h10,12H,1-9H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 276.40 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 82753425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).