2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole

C16H15ClN2OS — CID 172760830

IUPAC2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole
SMILESClc1ccc2nc(O[C@@H]3C4=CN5CC(C4)CC3C5)sc2c1
InChIInChI=1S/C16H15ClN2OS/c17-12-1-2-13-14(5-12)21-16(18-13)20-15-10-3-9-4-11(15)8-19(6-9)7-10/h1-2,5,7,9,11,15H,3-4,6,8H2/t9?,11?,15-/m1/s1
InChIKeyLQVAINYRFWDIFM-LVXGCGQJSA-N
MW318.83 g/mol
LogP3.94
Rot. Bonds2

About 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole

2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole (PubChem CID 172760830) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole
PubChem CID172760830
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole
SMILESClc1ccc2nc(O[C@@H]3C4=CN5CC(C4)CC3C5)sc2c1
InChIInChI=1S/C16H15ClN2OS/c17-12-1-2-13-14(5-12)21-16(18-13)20-15-10-3-9-4-11(15)8-19(6-9)7-10/h1-2,5,7,9,11,15H,3-4,6,8H2/t9?,11?,15-/m1/s1
InChIKeyLQVAINYRFWDIFM-LVXGCGQJSA-N
XLogP3.94
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole with MolForge

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Related Compounds

2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole
CID 141203915
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropanesulfonamide
CID 108782575
6-chloro-2-iodo-1,3-benzothiazole
CID 18967167
6-chloro-N-(piperidin-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 21241580
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 79528103
6-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 79528936
6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine
CID 79528767
1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 67206995
6-chloro-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 79525447
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-6-chloro-1,3-benzothiazole
CID 79525130

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole?
The IUPAC name of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole (CID 172760830) is 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole?
The canonical SMILES for 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole is Clc1ccc2nc(O[C@@H]3C4=CN5CC(C4)CC3C5)sc2c1.
What is the InChIKey of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole?
The InChIKey is LQVAINYRFWDIFM-LVXGCGQJSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c17-12-1-2-13-14(5-12)21-16(18-13)20-15-10-3-9-4-11(15)8-19(6-9)7-10/h1-2,5,7,9,11,15H,3-4,6,8H2/t9?,11?,15-/m1/s1.
What are the key properties of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole?
2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole has a molecular weight of 318.83 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole is sourced from PubChem (CID 172760830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).