2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine

C10H11BrN2S — CID 83903664

IUPAC2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine
SMILESCC(CN)c1cc(Br)cc2ncsc12
InChIInChI=1S/C10H11BrN2S/c1-6(4-12)8-2-7(11)3-9-10(8)14-5-13-9/h2-3,5-6H,4,12H2,1H3
InChIKeyYQSRYKNJCJNSPV-UHFFFAOYSA-N
MW271.18 g/mol
LogP3.12
Rot. Bonds2

About 2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine

2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine (PubChem CID 83903664) has the molecular formula C10H11BrN2S and a molecular weight of 271.18 g/mol. Its IUPAC name is 2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine.

Molecular Properties

Compound Name2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine
PubChem CID83903664
Molecular FormulaC10H11BrN2S
Molecular Weight271.18 g/mol
Exact Mass269.98
IUPAC Name2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine
SMILESCC(CN)c1cc(Br)cc2ncsc12
InChIInChI=1S/C10H11BrN2S/c1-6(4-12)8-2-7(11)3-9-10(8)14-5-13-9/h2-3,5-6H,4,12H2,1H3
InChIKeyYQSRYKNJCJNSPV-UHFFFAOYSA-N
XLogP3.12
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine?
The IUPAC name of 2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine (CID 83903664) is 2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine.
What is the SMILES notation for 2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine?
The canonical SMILES for 2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine is CC(CN)c1cc(Br)cc2ncsc12.
What is the InChIKey of 2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine?
The InChIKey is YQSRYKNJCJNSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2S/c1-6(4-12)8-2-7(11)3-9-10(8)14-5-13-9/h2-3,5-6H,4,12H2,1H3.
What are the key properties of 2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine?
2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine has a molecular weight of 271.18 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3-benzothiazol-7-yl)propan-1-amine is sourced from PubChem (CID 83903664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).