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

C11H11BrN2OS — CID 64976017

IUPAC2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(-c3ccc(Br)o3)nc21
InChIInChI=1S/C11H11BrN2OS/c12-9-5-4-7(15-9)11-14-10-6(13)2-1-3-8(10)16-11/h4-6H,1-3,13H2
InChIKeyXHHJRIZTUUXTPE-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.50
Rot. Bonds1

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

2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 64976017) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID64976017
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(-c3ccc(Br)o3)nc21
InChIInChI=1S/C11H11BrN2OS/c12-9-5-4-7(15-9)11-14-10-6(13)2-1-3-8(10)16-11/h4-6H,1-3,13H2
InChIKeyXHHJRIZTUUXTPE-UHFFFAOYSA-N
XLogP3.50
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 64976017) is 2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is NC1CCCc2sc(-c3ccc(Br)o3)nc21.
What is the InChIKey of 2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is XHHJRIZTUUXTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c12-9-5-4-7(15-9)11-14-10-6(13)2-1-3-8(10)16-11/h4-6H,1-3,13H2.
What are the key properties of 2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 299.19 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 64976017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).