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N-(4-chlorophenyl)-2-({5-[(2E)-3-phenylprop-2-enamido]-1,3,4-thiadiazol-2-yl}sulfanyl)butanamide

N-(4-chlorophenyl)-2-({5-[(2E)-3-phenylprop-2-enamido]-1,3,4-thiadiazol-2-yl}sulfanyl)butanamide

Formula: C21H19ClN4O2S2

SMILES: CCC(SC1=NN=C(NC(=O)C=CC2=CC=CC=C2)S1)C(=O)NC1=CC=C(Cl)C=C1

IUPAC: N-(4-chlorophenyl)-2-({5-[(2E)-3-phenylprop-2-enamido]-1,3,4-thiadiazol-2-yl}sulfanyl)butanamide

InChI: InChI=1/C21H19ClN4O2S2/c1-2-17(19(28)23-16-11-9-15(22)10-12-16)29-21-26-25-20(30-21)24-18(27)13-8-14-6-4-3-5-7-14/h3-13,17H,2H2,1H3,(H,23,28)(H,24,25,27)/b13-8+

Composition: C (54.95%), H (4.17%), Cl (7.72%), N (12.21%), O (6.97%), S (13.97%)

Molar Mass: 458.98

Atom Count: 49

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 458.0637959
Formal Charge 0
FSP3 0.14
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey CLVPTYASJLXUQM-MDWZMJQENA-N
Lipinski's Rule of Five
Molar Refractivity 126.71
Topological Polar Surface Area 83.98
Polarizability 46.46
Ring Count 3
Rotatable Bond Count 8

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C21H19ClN4O2S2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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