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, MFCD01911520 (+10 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
Isomers8 compounds with formula C₁₇H₁₉N₃O₃S
6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 9568614 · 345.4 g/mol
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 4594 · 345.4 g/mol
5-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide
CID 122272 · 345.4 g/mol
6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 9579578 · 345.4 g/mol
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dimethylbenzenesulfonamide
CID 1253361 · 345.4 g/mol
1-ethyl-6-piperazin-1-ylsulfonylbenzo[cd]indol-2-one
CID 741724 · 345.4 g/mol
N,1,3,6-tetramethyl-2-oxo-N-phenylbenzimidazole-5-sulfonamide
CID 5300967 · 345.4 g/mol
N-(3,4-dimethylphenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 2990488 · 345.4 g/mol