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

C11H13NOS — CID 21099553

IUPAC2-(2-methylpropyl)-1,2-benzothiazol-3-one
SMILESCC(C)Cn1sc2ccccc2c1=O
InChIInChI=1S/C11H13NOS/c1-8(2)7-12-11(13)9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3
InChIKeyJZMXCENGODLQED-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.72
Rot. Bonds2

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

2-(2-methylpropyl)-1,2-benzothiazol-3-one (PubChem CID 21099553) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,2-benzothiazol-3-one
PubChem CID21099553
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-(2-methylpropyl)-1,2-benzothiazol-3-one
SMILESCC(C)Cn1sc2ccccc2c1=O
InChIInChI=1S/C11H13NOS/c1-8(2)7-12-11(13)9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3
InChIKeyJZMXCENGODLQED-UHFFFAOYSA-N
XLogP2.72
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-methylpropyl)-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-(2-methylpropyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-methylpropyl)-1,2-benzothiazol-3-one (CID 21099553) is 2-(2-methylpropyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-methylpropyl)-1,2-benzothiazol-3-one is CC(C)Cn1sc2ccccc2c1=O.
What is the InChIKey of 2-(2-methylpropyl)-1,2-benzothiazol-3-one?
The InChIKey is JZMXCENGODLQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-8(2)7-12-11(13)9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1,2-benzothiazol-3-one?
2-(2-methylpropyl)-1,2-benzothiazol-3-one has a molecular weight of 207.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 21099553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).