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

C21H20N2O2S — CID 4892172

IUPAC6-methoxy-9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one
SMILESCOc1cc2c3c(c1)C1(Nc4ccccc4S1)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C21H20N2O2S/c1-12-11-20(2,3)23-18-14(12)9-13(25-4)10-15(18)21(19(23)24)22-16-7-5-6-8-17(16)26-21/h5-11,22H,1-4H3
InChIKeyBHDONONVKHJEAS-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.61
Rot. Bonds1

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

6-methoxy-9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one (PubChem CID 4892172) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 6-methoxy-9,11,11-trimethylspiro[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-methoxy-9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one
PubChem CID4892172
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name6-methoxy-9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one
SMILESCOc1cc2c3c(c1)C1(Nc4ccccc4S1)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C21H20N2O2S/c1-12-11-20(2,3)23-18-14(12)9-13(25-4)10-15(18)21(19(23)24)22-16-7-5-6-8-17(16)26-21/h5-11,22H,1-4H3
InChIKeyBHDONONVKHJEAS-UHFFFAOYSA-N
XLogP4.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methoxy-9,11,11-trimethylspiro[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-methoxy-9,11,11-trimethylspiro[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-methoxy-9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one (CID 4892172) is 6-methoxy-9,11,11-trimethylspiro[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-methoxy-9,11,11-trimethylspiro[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-methoxy-9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one is COc1cc2c3c(c1)C1(Nc4ccccc4S1)C(=O)N3C(C)(C)C=C2C.
What is the InChIKey of 6-methoxy-9,11,11-trimethylspiro[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 BHDONONVKHJEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-12-11-20(2,3)23-18-14(12)9-13(25-4)10-15(18)21(19(23)24)22-16-7-5-6-8-17(16)26-21/h5-11,22H,1-4H3.
What are the key properties of 6-methoxy-9,11,11-trimethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-3H-1,3-benzothiazole]-2-one?
6-methoxy-9,11,11-trimethylspiro[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 364.47 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-9,11,11-trimethylspiro[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 4892172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).