N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine

C₁₃H₁₆N₂S₂ — CID 79942790

About N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine

N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine (PubChem CID 79942790) has the molecular formula C₁₃H₁₆N₂S₂ and a molecular weight of 264.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine
• PubChem CID: 79942790
• Molecular Formula: C₁₃H₁₆N₂S₂
• Molecular Weight: 264.42 g/mol
• Exact Mass: 264.08
• IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine
• SMILES: CC1CC(NCc2nc3ccccc3s2)CS1
• InChI: InChI=1S/C13H16N2S2/c1-9-6-10(8-16-9)14-7-13-15-11-4-2-3-5-12(11)17-13/h2-5,9-10,14H,6-8H2,1H3
• InChIKey: VLWOVOQSCQPSFI-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.42
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine?

The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine (CID 79942790) is N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine.

What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine?

The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine is CC1CC(NCc2nc3ccccc3s2)CS1.

What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine?

The InChIKey is VLWOVOQSCQPSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-9-6-10(8-16-9)14-7-13-15-11-4-2-3-5-12(11)17-13/h2-5,9-10,14H,6-8H2,1H3.

What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine?

N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine has a molecular weight of 264.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine is sourced from PubChem (CID 79942790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79942790 — identifiers, structure, computed properties (public domain)

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