7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C16H14BrN3S — CID 116785345

IUPAC7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(s1)C(c1cccc3cc(Br)cnc13)CCC2
InChIInChI=1S/C16H14BrN3S/c17-10-7-9-3-1-4-11(14(9)19-8-10)12-5-2-6-13-15(12)21-16(18)20-13/h1,3-4,7-8,12H,2,5-6H2,(H2,18,20)
InChIKeyYTKCKLBIPJWLOY-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.50
Rot. Bonds1

About 7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 116785345) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is 7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID116785345
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(s1)C(c1cccc3cc(Br)cnc13)CCC2
InChIInChI=1S/C16H14BrN3S/c17-10-7-9-3-1-4-11(14(9)19-8-10)12-5-2-6-13-15(12)21-16(18)20-13/h1,3-4,7-8,12H,2,5-6H2,(H2,18,20)
InChIKeyYTKCKLBIPJWLOY-UHFFFAOYSA-N
XLogP4.50
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of 7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 116785345) is 7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Nc1nc2c(s1)C(c1cccc3cc(Br)cnc13)CCC2.
What is the InChIKey of 7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is YTKCKLBIPJWLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3S/c17-10-7-9-3-1-4-11(14(9)19-8-10)12-5-2-6-13-15(12)21-16(18)20-13/h1,3-4,7-8,12H,2,5-6H2,(H2,18,20).
What are the key properties of 7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 360.28 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 116785345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).