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

C13H14N2S2 — CID 166597444

IUPAC2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
SMILESc1ccc2sc(SCC3[C@H]4CNC[C@@H]34)nc2c1
InChIInChI=1S/C13H14N2S2/c1-2-4-12-11(3-1)15-13(17-12)16-7-10-8-5-14-6-9(8)10/h1-4,8-10,14H,5-7H2/t8-,9+,10?
InChIKeyOLZCMWVCKAXSGQ-ULKQDVFKSA-N
MW262.40 g/mol
LogP2.85
Rot. Bonds3

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

2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 166597444) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID166597444
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
SMILESc1ccc2sc(SCC3[C@H]4CNC[C@@H]34)nc2c1
InChIInChI=1S/C13H14N2S2/c1-2-4-12-11(3-1)15-13(17-12)16-7-10-8-5-14-6-9(8)10/h1-4,8-10,14H,5-7H2/t8-,9+,10?
InChIKeyOLZCMWVCKAXSGQ-ULKQDVFKSA-N
XLogP2.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-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

1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-(2-piperidin-3-ylethylsulfanyl)-1,3-benzothiazole
CID 62358217
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
CID 71637241
2-pyrrolidin-3-ylsulfanyl-1,3-benzothiazole
CID 62328809
4-(1,3-benzothiazol-2-ylsulfanylmethyl)piperidin-4-ol
CID 81042250
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole;hydrochloride
CID 71637240
2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538492
2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
CID 170276311
2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
CID 156827538
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole (CID 166597444) is 2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole is c1ccc2sc(SCC3[C@H]4CNC[C@@H]34)nc2c1.
What is the InChIKey of 2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is OLZCMWVCKAXSGQ-ULKQDVFKSA-N. The full InChI is InChI=1S/C13H14N2S2/c1-2-4-12-11(3-1)15-13(17-12)16-7-10-8-5-14-6-9(8)10/h1-4,8-10,14H,5-7H2/t8-,9+,10?.
What are the key properties of 2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 262.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 166597444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).