5-(3-methylbutyl)-1,3-benzothiazole

C12H15NS — CID 58439655

IUPAC5-(3-methylbutyl)-1,3-benzothiazole
SMILESCC(C)CCc1ccc2scnc2c1
InChIInChI=1S/C12H15NS/c1-9(2)3-4-10-5-6-12-11(7-10)13-8-14-12/h5-9H,3-4H2,1-2H3
InChIKeyULIIRYCYJYEZIQ-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.88
Rot. Bonds3

About 5-(3-methylbutyl)-1,3-benzothiazole

5-(3-methylbutyl)-1,3-benzothiazole (PubChem CID 58439655) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 5-(3-methylbutyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-(3-methylbutyl)-1,3-benzothiazole
PubChem CID58439655
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name5-(3-methylbutyl)-1,3-benzothiazole
SMILESCC(C)CCc1ccc2scnc2c1
InChIInChI=1S/C12H15NS/c1-9(2)3-4-10-5-6-12-11(7-10)13-8-14-12/h5-9H,3-4H2,1-2H3
InChIKeyULIIRYCYJYEZIQ-UHFFFAOYSA-N
XLogP3.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(3-methylbutyl)-1,3-benzothiazole 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 5-(3-methylbutyl)-1,3-benzothiazole?
The IUPAC name of 5-(3-methylbutyl)-1,3-benzothiazole (CID 58439655) is 5-(3-methylbutyl)-1,3-benzothiazole.
What is the SMILES notation for 5-(3-methylbutyl)-1,3-benzothiazole?
The canonical SMILES for 5-(3-methylbutyl)-1,3-benzothiazole is CC(C)CCc1ccc2scnc2c1.
What is the InChIKey of 5-(3-methylbutyl)-1,3-benzothiazole?
The InChIKey is ULIIRYCYJYEZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-9(2)3-4-10-5-6-12-11(7-10)13-8-14-12/h5-9H,3-4H2,1-2H3.
What are the key properties of 5-(3-methylbutyl)-1,3-benzothiazole?
5-(3-methylbutyl)-1,3-benzothiazole has a molecular weight of 205.33 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-1,3-benzothiazole is sourced from PubChem (CID 58439655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).