5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

CAS: 102625-64-9

Formula: C16H15F2N3O3S

SMILES: COC1=C(OC)C(CSC2=NC3=CC(OC(F)F)=CC=C3N2)=NC=C1

IUPAC: 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

InChI: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

Composition: C (52.31%), H (4.12%), F (10.34%), N (11.44%), O (13.07%), S (8.73%)

Molar Mass: 367.37

Atom Count: 40

Heavy Atom Count: 25

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	367.080218855
Formal Charge	0
FSP3	0.25
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	UKILEIRWOYBGEJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	88.68
Topological Polar Surface Area	69.26
Polarizability	35.27
Ring Count	3
Rotatable Bond Count	7

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