6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one

C21H20N2OS — CID 2960446

IUPAC6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one
SMILESCC1=CC(C)(C)N2C(=O)C3(Nc4ccccc4S3)c3cc(C)cc1c32
InChIInChI=1S/C21H20N2OS/c1-12-9-14-13(2)11-20(3,4)23-18(14)15(10-12)21(19(23)24)22-16-7-5-6-8-17(16)25-21/h5-11,22H,1-4H3
InChIKeyPVOUHWGHLQPKJU-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.91
Rot. Bonds

About 6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one

6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one (PubChem CID 2960446) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one.

Molecular Properties

Compound Name6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one
PubChem CID2960446
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one
SMILESCC1=CC(C)(C)N2C(=O)C3(Nc4ccccc4S3)c3cc(C)cc1c32
InChIInChI=1S/C21H20N2OS/c1-12-9-14-13(2)11-20(3,4)23-18(14)15(10-12)21(19(23)24)22-16-7-5-6-8-17(16)25-21/h5-11,22H,1-4H3
InChIKeyPVOUHWGHLQPKJU-UHFFFAOYSA-N
XLogP4.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one?
The IUPAC name of 6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one (CID 2960446) is 6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one.
What is the SMILES notation for 6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one?
The canonical SMILES for 6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one is CC1=CC(C)(C)N2C(=O)C3(Nc4ccccc4S3)c3cc(C)cc1c32.
What is the InChIKey of 6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one?
The InChIKey is PVOUHWGHLQPKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-12-9-14-13(2)11-20(3,4)23-18(14)15(10-12)21(19(23)24)22-16-7-5-6-8-17(16)25-21/h5-11,22H,1-4H3.
What are the key properties of 6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one?
6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one has a molecular weight of 348.47 g/mol, XLogP of 4.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one is sourced from PubChem (CID 2960446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).