3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride

C12H13ClN2S — CID 134128343

IUPAC3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride
SMILESCl.NC12CC(c3nc4ccccc4s3)(C1)C2
InChIInChI=1S/C12H12N2S.ClH/c13-12-5-11(6-12,7-12)10-14-8-3-1-2-4-9(8)15-10;/h1-4H,5-7,13H2;1H
InChIKeySOVUHVXUFILTBE-UHFFFAOYSA-N
MW252.77 g/mol
LogP2.85
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride

3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride (PubChem CID 134128343) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride
PubChem CID134128343
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride
SMILESCl.NC12CC(c3nc4ccccc4s3)(C1)C2
InChIInChI=1S/C12H12N2S.ClH/c13-12-5-11(6-12,7-12)10-14-8-3-1-2-4-9(8)15-10;/h1-4H,5-7,13H2;1H
InChIKeySOVUHVXUFILTBE-UHFFFAOYSA-N
XLogP2.85
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

O-[[1-(1,3-benzothiazol-2-yl)cyclopropyl]methyl]hydroxylamine
CID 165437924
2-[1-(trifluoromethyl)cyclopropyl]-1,3-benzothiazole
CID 166636791
methyl 4-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 154684150
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
5-(1,3-benzothiazol-2-yl)bicyclo[3.3.1]nonane-2-carbaldehyde
CID 155061953
zinc 1,3-benzothiazole-2-thiolate
CID 25200224
1-(1,3-benzothiazol-2-yl)-4-methylidenecyclohexa-2,5-dien-1-ol
CID 58759766
1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropan-1-amine
CID 117420242
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
zinc;bis(1,3-benzothiazol-2-amine);diacetate
CID 139065802
ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
CID 79480839
1,3-benzothiazol-2-amine;2-methyl-1,3-benzothiazole
CID 161214850

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride (CID 134128343) is 3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride is Cl.NC12CC(c3nc4ccccc4s3)(C1)C2.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride?
The InChIKey is SOVUHVXUFILTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S.ClH/c13-12-5-11(6-12,7-12)10-14-8-3-1-2-4-9(8)15-10;/h1-4H,5-7,13H2;1H.
What are the key properties of 3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride?
3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride has a molecular weight of 252.77 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)bicyclo[1.1.1]pentan-1-amine;hydrochloride is sourced from PubChem (CID 134128343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).