3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine

C12H15BrN2OS — CID 39107152

IUPAC3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCCOc1cc(Br)cc2sc(CCCN)nc12
InChIInChI=1S/C12H15BrN2OS/c1-2-16-9-6-8(13)7-10-12(9)15-11(17-10)4-3-5-14/h6-7H,2-5,14H2,1H3
InChIKeyUZCAHXHTPIVPTE-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.35
Rot. Bonds5

About 3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine

3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine (PubChem CID 39107152) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
PubChem CID39107152
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCCOc1cc(Br)cc2sc(CCCN)nc12
InChIInChI=1S/C12H15BrN2OS/c1-2-16-9-6-8(13)7-10-12(9)15-11(17-10)4-3-5-14/h6-7H,2-5,14H2,1H3
InChIKeyUZCAHXHTPIVPTE-UHFFFAOYSA-N
XLogP3.35
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine 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 3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine?
The IUPAC name of 3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine (CID 39107152) is 3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine is CCOc1cc(Br)cc2sc(CCCN)nc12.
What is the InChIKey of 3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine?
The InChIKey is UZCAHXHTPIVPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-2-16-9-6-8(13)7-10-12(9)15-11(17-10)4-3-5-14/h6-7H,2-5,14H2,1H3.
What are the key properties of 3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine?
3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine has a molecular weight of 315.24 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine is sourced from PubChem (CID 39107152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).