2-(1-adamantyl)-1,2-benzothiazol-3-one

C17H19NOS — CID 11266129

IUPAC2-(1-adamantyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19NOS/c19-16-14-3-1-2-4-15(14)20-18(16)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2
InChIKeyCXZSXFMOFOQNDI-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.99
Rot. Bonds1

About 2-(1-adamantyl)-1,2-benzothiazol-3-one

2-(1-adamantyl)-1,2-benzothiazol-3-one (PubChem CID 11266129) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-1,2-benzothiazol-3-one
PubChem CID11266129
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-(1-adamantyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19NOS/c19-16-14-3-1-2-4-15(14)20-18(16)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2
InChIKeyCXZSXFMOFOQNDI-UHFFFAOYSA-N
XLogP3.99
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-adamantyl)-1,2-benzothiazol-3-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 2-(1-adamantyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(1-adamantyl)-1,2-benzothiazol-3-one (CID 11266129) is 2-(1-adamantyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(1-adamantyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(1-adamantyl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1,2-benzothiazol-3-one?
The InChIKey is CXZSXFMOFOQNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c19-16-14-3-1-2-4-15(14)20-18(16)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2.
What are the key properties of 2-(1-adamantyl)-1,2-benzothiazol-3-one?
2-(1-adamantyl)-1,2-benzothiazol-3-one has a molecular weight of 285.41 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 11266129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).