1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide

2.1.2 InChI

InChI=1S/C16H16F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15-16,21H,8H2,1-2H3;/q-1;+1

2.1.3 InChI Key

NAZATOKUDNDUAR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C(=NC=C1)CS(=O)C2NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid40931586

2. Eupantol

3. Ft-0673509

4. 142678-34-0

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆F₂N₃NaO₄S
Molecular Weight	407.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Exact Mass	407.07272778 g/mol
Monoisotopic Mass	407.07272778 g/mol
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	497
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 142678-34-0