5-pentan-3-yl-1,3-benzothiazole

C12H15NS — CID 142928032

IUPAC5-pentan-3-yl-1,3-benzothiazole
SMILESCCC(CC)c1ccc2scnc2c1
InChIInChI=1S/C12H15NS/c1-3-9(4-2)10-5-6-12-11(7-10)13-8-14-12/h5-9H,3-4H2,1-2H3
InChIKeyBHDXGFPDTHAROM-UHFFFAOYSA-N
MW205.33 g/mol
LogP4.20
Rot. Bonds3

About 5-pentan-3-yl-1,3-benzothiazole

5-pentan-3-yl-1,3-benzothiazole (PubChem CID 142928032) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 5-pentan-3-yl-1,3-benzothiazole.

Molecular Properties

Compound Name5-pentan-3-yl-1,3-benzothiazole
PubChem CID142928032
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name5-pentan-3-yl-1,3-benzothiazole
SMILESCCC(CC)c1ccc2scnc2c1
InChIInChI=1S/C12H15NS/c1-3-9(4-2)10-5-6-12-11(7-10)13-8-14-12/h5-9H,3-4H2,1-2H3
InChIKeyBHDXGFPDTHAROM-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-pentan-3-yl-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-pentan-3-yl-1,3-benzothiazole?
The IUPAC name of 5-pentan-3-yl-1,3-benzothiazole (CID 142928032) is 5-pentan-3-yl-1,3-benzothiazole.
What is the SMILES notation for 5-pentan-3-yl-1,3-benzothiazole?
The canonical SMILES for 5-pentan-3-yl-1,3-benzothiazole is CCC(CC)c1ccc2scnc2c1.
What is the InChIKey of 5-pentan-3-yl-1,3-benzothiazole?
The InChIKey is BHDXGFPDTHAROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-3-9(4-2)10-5-6-12-11(7-10)13-8-14-12/h5-9H,3-4H2,1-2H3.
What are the key properties of 5-pentan-3-yl-1,3-benzothiazole?
5-pentan-3-yl-1,3-benzothiazole has a molecular weight of 205.33 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-3-yl-1,3-benzothiazole is sourced from PubChem (CID 142928032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).