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N-(5-{[(3-acetyl-2,4,6-trimethylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-bromobenzamide

N-(5-{[(3-acetyl-2,4,6-trimethylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-bromobenzamide

Formula: C21H20BrN3O2S2

SMILES: CC(=O)C1=C(C)C=C(C)C(CSC2=NN=C(NC(=O)C3=CC=CC=C3Br)S2)=C1C

IUPAC: N-(5-{[(3-acetyl-2,4,6-trimethylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-bromobenzamide

InChI: InChI=1S/C21H20BrN3O2S2/c1-11-9-12(2)18(14(4)26)13(3)16(11)10-28-21-25-24-20(29-21)23-19(27)15-7-5-6-8-17(15)22/h5-9H,10H2,1-4H3,(H,23,24,27)

Composition: C (51.43%), H (4.11%), Br (16.29%), N (8.57%), O (6.52%), S (13.07%)

Molar Mass: 490.43

Atom Count: 49

Heavy Atom Count: 29

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 489.018032
Formal Charge 0
FSP3 0.24
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey XALHQEUWZUNLDH-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 126.44
Topological Polar Surface Area 71.95
Polarizability 46.2
Ring Count 3
Rotatable Bond Count 6

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C21H20BrN3O2S2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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