2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine

C12H11BrN4S — CID 107495956

IUPAC2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine
SMILESNCCn1cnc(-c2nc3cc(Br)ccc3s2)c1
InChIInChI=1S/C12H11BrN4S/c13-8-1-2-11-9(5-8)16-12(18-11)10-6-17(4-3-14)7-15-10/h1-2,5-7H,3-4,14H2
InChIKeyHOKFTPJCHKWGFG-UHFFFAOYSA-N
MW323.22 g/mol
LogP2.88
Rot. Bonds3

About 2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine

2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine (PubChem CID 107495956) has the molecular formula C12H11BrN4S and a molecular weight of 323.22 g/mol. Its IUPAC name is 2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine
PubChem CID107495956
Molecular FormulaC12H11BrN4S
Molecular Weight323.22 g/mol
Exact Mass321.99
IUPAC Name2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine
SMILESNCCn1cnc(-c2nc3cc(Br)ccc3s2)c1
InChIInChI=1S/C12H11BrN4S/c13-8-1-2-11-9(5-8)16-12(18-11)10-6-17(4-3-14)7-15-10/h1-2,5-7H,3-4,14H2
InChIKeyHOKFTPJCHKWGFG-UHFFFAOYSA-N
XLogP2.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine?
The IUPAC name of 2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine (CID 107495956) is 2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine is NCCn1cnc(-c2nc3cc(Br)ccc3s2)c1.
What is the InChIKey of 2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine?
The InChIKey is HOKFTPJCHKWGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4S/c13-8-1-2-11-9(5-8)16-12(18-11)10-6-17(4-3-14)7-15-10/h1-2,5-7H,3-4,14H2.
What are the key properties of 2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine?
2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine has a molecular weight of 323.22 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine is sourced from PubChem (CID 107495956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).