1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C23H24N2O2S — CID 67343259

IUPAC1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C23H24N2O2S/c1-22(2)20-12-15-16(5-4-6-18(15)26)23(22,3)9-10-25(20)21(27)14-7-8-17-19(11-14)28-13-24-17/h4-8,11,13,20,26H,9-10,12H2,1-3H3/t20-,23+/m1/s1
InChIKeyIZQFWXMOXFBYNE-OFNKIYASSA-N
MW392.52 g/mol
LogP4.76
Rot. Bonds1

About 1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 67343259) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID67343259
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C23H24N2O2S/c1-22(2)20-12-15-16(5-4-6-18(15)26)23(22,3)9-10-25(20)21(27)14-7-8-17-19(11-14)28-13-24-17/h4-8,11,13,20,26H,9-10,12H2,1-3H3/t20-,23+/m1/s1
InChIKeyIZQFWXMOXFBYNE-OFNKIYASSA-N
XLogP4.76
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 67343259) is 1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc2ncsc2c1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is IZQFWXMOXFBYNE-OFNKIYASSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-22(2)20-12-15-16(5-4-6-18(15)26)23(22,3)9-10-25(20)21(27)14-7-8-17-19(11-14)28-13-24-17/h4-8,11,13,20,26H,9-10,12H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of 1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 392.52 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 67343259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).