5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine

C12H15N3OS — CID 82726233

IUPAC5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine
SMILESCC1OCCC1Nc1ccc2scnc2c1N
InChIInChI=1S/C12H15N3OS/c1-7-8(4-5-16-7)15-9-2-3-10-12(11(9)13)14-6-17-10/h2-3,6-8,15H,4-5,13H2,1H3
InChIKeyKQYKYERNSAXLKN-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.47
Rot. Bonds2

About 5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine

5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine (PubChem CID 82726233) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine
PubChem CID82726233
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine
SMILESCC1OCCC1Nc1ccc2scnc2c1N
InChIInChI=1S/C12H15N3OS/c1-7-8(4-5-16-7)15-9-2-3-10-12(11(9)13)14-6-17-10/h2-3,6-8,15H,4-5,13H2,1H3
InChIKeyKQYKYERNSAXLKN-UHFFFAOYSA-N
XLogP2.47
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine 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-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine (CID 82726233) is 5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine is CC1OCCC1Nc1ccc2scnc2c1N.
What is the InChIKey of 5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is KQYKYERNSAXLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-7-8(4-5-16-7)15-9-2-3-10-12(11(9)13)14-6-17-10/h2-3,6-8,15H,4-5,13H2,1H3.
What are the key properties of 5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine?
5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 249.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 82726233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).