2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one

C12H15NO2S — CID 15169795

IUPAC2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one
SMILESCOc1ccc2sn(C(C)(C)C)c(=O)c2c1
InChIInChI=1S/C12H15NO2S/c1-12(2,3)13-11(14)9-7-8(15-4)5-6-10(9)16-13/h5-7H,1-4H3
InChIKeyXRRAILPSJXAUDH-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.83
Rot. Bonds1

About 2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one

2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one (PubChem CID 15169795) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one
PubChem CID15169795
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one
SMILESCOc1ccc2sn(C(C)(C)C)c(=O)c2c1
InChIInChI=1S/C12H15NO2S/c1-12(2,3)13-11(14)9-7-8(15-4)5-6-10(9)16-13/h5-7H,1-4H3
InChIKeyXRRAILPSJXAUDH-UHFFFAOYSA-N
XLogP2.83
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-5-methoxy-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-tert-butyl-5-methoxy-1,2-benzothiazol-3-one?
The IUPAC name of 2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one (CID 15169795) is 2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one?
The canonical SMILES for 2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one is COc1ccc2sn(C(C)(C)C)c(=O)c2c1.
What is the InChIKey of 2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one?
The InChIKey is XRRAILPSJXAUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-12(2,3)13-11(14)9-7-8(15-4)5-6-10(9)16-13/h5-7H,1-4H3.
What are the key properties of 2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one?
2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one has a molecular weight of 237.32 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methoxy-1,2-benzothiazol-3-one is sourced from PubChem (CID 15169795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).