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3-methyl-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}benzoic acid

3-methyl-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}benzoic acid

Formula: C13H13N3O3S2

SMILES: CC1=NN=C(SCC(=O)NC2=CC=C(C=C2C)C(O)=O)S1

IUPAC: 3-methyl-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}benzoic acid

InChI: InChI=1S/C13H13N3O3S2/c1-7-5-9(12(18)19)3-4-10(7)14-11(17)6-20-13-16-15-8(2)21-13/h3-5H,6H2,1-2H3,(H,14,17)(H,18,19)

Composition: C (48.28%), H (4.05%), N (12.99%), O (14.84%), S (19.83%)

Molar Mass: 323.39

Atom Count: 34

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 323.039833639
Formal Charge 0
FSP3 0.23
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey PUJWXQQBOYTGFY-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 84.87
Topological Polar Surface Area 92.18
Polarizability 30.76
Ring Count 2
Rotatable Bond Count 5

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C13H13N3O3S2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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