MLS001018807
C₁₇H₁₉N₃O₃S·345.400 g/mol·CID 135439904
IUPAC: 2-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
Also known as: CHEMBL1328054, SCHEMBL15451599, DTXSID001133846, HMS2681I15, AKOS002347812 (+9 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
345.400g/mol
Exact Mass
345.114713Da
Monoisotopic Mass
345.114713Da
XLogP
4.2
Polar Surface Area
112.0Ų
Complexity
561
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
7
Rotatable Bonds
4
Heavy Atoms
24
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 345.4 g/mol
MW ≤ 500
✓ 4.2
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 7
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C17H19N3O3S/c1-4-23-10-5-6-11-14(7-10)24-16(18-11)20-19-15-12(21)8-17(2,3)9-13(15)22/h5-7,21H,4,8-9H2,1-3H3