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

C20H20N2OS — CID 4898145

IUPAC9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one
SMILESCC1CC(C)(C)N2C(=O)C3(Nc4ccccc4S3)c3cccc1c32
InChIInChI=1S/C20H20N2OS/c1-12-11-19(2,3)22-17-13(12)7-6-8-14(17)20(18(22)23)21-15-9-4-5-10-16(15)24-20/h4-10,12,21H,11H2,1-3H3
InChIKeyBFQJGJYTDOYXDQ-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.69
Rot. Bonds

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

9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one (PubChem CID 4898145) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one.

Molecular Properties

Compound Name9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one
PubChem CID4898145
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one
SMILESCC1CC(C)(C)N2C(=O)C3(Nc4ccccc4S3)c3cccc1c32
InChIInChI=1S/C20H20N2OS/c1-12-11-19(2,3)22-17-13(12)7-6-8-14(17)20(18(22)23)21-15-9-4-5-10-16(15)24-20/h4-10,12,21H,11H2,1-3H3
InChIKeyBFQJGJYTDOYXDQ-UHFFFAOYSA-N
XLogP4.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one?
The IUPAC name of 9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one (CID 4898145) is 9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one.
What is the SMILES notation for 9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one?
The canonical SMILES for 9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one is CC1CC(C)(C)N2C(=O)C3(Nc4ccccc4S3)c3cccc1c32.
What is the InChIKey of 9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one?
The InChIKey is BFQJGJYTDOYXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-12-11-19(2,3)22-17-13(12)7-6-8-14(17)20(18(22)23)21-15-9-4-5-10-16(15)24-20/h4-10,12,21H,11H2,1-3H3.
What are the key properties of 9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one?
9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one has a molecular weight of 336.46 g/mol, XLogP of 4.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,2'-3H-1,3-benzothiazole]-2-one is sourced from PubChem (CID 4898145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).