5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole

C13H13BrN2S — CID 164752769

IUPAC5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole
SMILESCN1C[C@@H]2C(c3nc4cc(Br)ccc4s3)[C@@H]2C1
InChIInChI=1S/C13H13BrN2S/c1-16-5-8-9(6-16)12(8)13-15-10-4-7(14)2-3-11(10)17-13/h2-4,8-9,12H,5-6H2,1H3/t8-,9+,12?
InChIKeyFDTIOOFDGIJCEJ-USUYBEQLSA-N
MW309.23 g/mol
LogP3.33
Rot. Bonds1

About 5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole

5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole (PubChem CID 164752769) has the molecular formula C13H13BrN2S and a molecular weight of 309.23 g/mol. Its IUPAC name is 5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole
PubChem CID164752769
Molecular FormulaC13H13BrN2S
Molecular Weight309.23 g/mol
Exact Mass308.00
IUPAC Name5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole
SMILESCN1C[C@@H]2C(c3nc4cc(Br)ccc4s3)[C@@H]2C1
InChIInChI=1S/C13H13BrN2S/c1-16-5-8-9(6-16)12(8)13-15-10-4-7(14)2-3-11(10)17-13/h2-4,8-9,12H,5-6H2,1H3/t8-,9+,12?
InChIKeyFDTIOOFDGIJCEJ-USUYBEQLSA-N
XLogP3.33
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole
CID 169112695
5-bromo-2-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole
CID 169112279
5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 43373632
3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine
CID 55148266
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716233
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
5-(5-bromo-1,3-benzothiazol-2-yl)benzene-1,3-diamine
CID 107811559
3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine
CID 65261664
[1-(5-bromo-1,3-benzothiazol-2-yl)-4-methylcyclohexyl]methanamine
CID 115442675
2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
CID 145202085

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole?
The IUPAC name of 5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole (CID 164752769) is 5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole?
The canonical SMILES for 5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole is CN1C[C@@H]2C(c3nc4cc(Br)ccc4s3)[C@@H]2C1.
What is the InChIKey of 5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole?
The InChIKey is FDTIOOFDGIJCEJ-USUYBEQLSA-N. The full InChI is InChI=1S/C13H13BrN2S/c1-16-5-8-9(6-16)12(8)13-15-10-4-7(14)2-3-11(10)17-13/h2-4,8-9,12H,5-6H2,1H3/t8-,9+,12?.
What are the key properties of 5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole?
5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole has a molecular weight of 309.23 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole is sourced from PubChem (CID 164752769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).