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

C12H13BrN2S2 — CID 80585921

IUPAC5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NCC3CCCS3)nc2c1
InChIInChI=1S/C12H13BrN2S2/c13-8-3-4-11-10(6-8)15-12(17-11)14-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,15)
InChIKeyZQTAENCOAWUXNB-UHFFFAOYSA-N
MW329.29 g/mol
LogP4.37
Rot. Bonds3

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

5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 80585921) has the molecular formula C12H13BrN2S2 and a molecular weight of 329.29 g/mol. Its IUPAC name is 5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID80585921
Molecular FormulaC12H13BrN2S2
Molecular Weight329.29 g/mol
Exact Mass327.97
IUPAC Name5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(NCC3CCCS3)nc2c1
InChIInChI=1S/C12H13BrN2S2/c13-8-3-4-11-10(6-8)15-12(17-11)14-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,15)
InChIKeyZQTAENCOAWUXNB-UHFFFAOYSA-N
XLogP4.37
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine (CID 80585921) is 5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine is Brc1ccc2sc(NCC3CCCS3)nc2c1.
What is the InChIKey of 5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is ZQTAENCOAWUXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S2/c13-8-3-4-11-10(6-8)15-12(17-11)14-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,15).
What are the key properties of 5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 329.29 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 80585921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).