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methyl 3-(2-{[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoate

methyl 3-(2-{[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoate

CAS: 838816-57-2

Formula: C20H19N3O6S

SMILES: COC(=O)C1=CC(NC(=O)CSC2=NN=C(O2)C2=CC(OC)=CC(OC)=C2)=CC=C1

IUPAC: methyl 3-(2-{[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoate

InChI: InChI=1S/C20H19N3O6S/c1-26-15-8-13(9-16(10-15)27-2)18-22-23-20(29-18)30-11-17(24)21-14-6-4-5-12(7-14)19(25)28-3/h4-10H,11H2,1-3H3,(H,21,24)

Composition: C (55.94%), H (4.46%), N (9.78%), O (22.35%), S (7.47%)

Molar Mass: 429.45

Atom Count: 49

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 429.099456518
Formal Charge 0
FSP3 0.2
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 1
InChIKey MCQJCSNFOKHYLJ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 123.78
Topological Polar Surface Area 112.78
Polarizability 42.8
Ring Count 3
Rotatable Bond Count 9

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