5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole

C15H17BrN2S — CID 169112695

IUPAC5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole
SMILESCN1CC2CC(c3nc4cc(Br)ccc4s3)CC2C1
InChIInChI=1S/C15H17BrN2S/c1-18-7-10-4-9(5-11(10)8-18)15-17-13-6-12(16)2-3-14(13)19-15/h2-3,6,9-11H,4-5,7-8H2,1H3
InChIKeyIPJJBMJJUSYNCO-UHFFFAOYSA-N
MW337.29 g/mol
LogP4.11
Rot. Bonds1

About 5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole

5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole (PubChem CID 169112695) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole
PubChem CID169112695
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole
SMILESCN1CC2CC(c3nc4cc(Br)ccc4s3)CC2C1
InChIInChI=1S/C15H17BrN2S/c1-18-7-10-4-9(5-11(10)8-18)15-17-13-6-12(16)2-3-14(13)19-15/h2-3,6,9-11H,4-5,7-8H2,1H3
InChIKeyIPJJBMJJUSYNCO-UHFFFAOYSA-N
XLogP4.11
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzothiazole
CID 164752769
3-(5-bromo-1,3-benzothiazol-2-yl)cyclohexan-1-amine
CID 55148266
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-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one
CID 67145925
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
(2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde
CID 169112369
2-(8-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-1,3-benzothiazole
CID 70116443
3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551587
5-bromo-N-pentan-2-yl-1,3-benzothiazol-2-amine
CID 43306540
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine
CID 65261664

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole?
The IUPAC name of 5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole (CID 169112695) is 5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole?
The canonical SMILES for 5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole is CN1CC2CC(c3nc4cc(Br)ccc4s3)CC2C1.
What is the InChIKey of 5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole?
The InChIKey is IPJJBMJJUSYNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c1-18-7-10-4-9(5-11(10)8-18)15-17-13-6-12(16)2-3-14(13)19-15/h2-3,6,9-11H,4-5,7-8H2,1H3.
What are the key properties of 5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole?
5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole has a molecular weight of 337.29 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3-benzothiazole is sourced from PubChem (CID 169112695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).