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N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide

Formula: C22H17N3O4S

SMILES: CCOC1=CC=C(C=C1[N+]([O-])=O)C(=O)NC1=CC=CC(=C1)C1=NC2=CC=CC=C2S1

IUPAC: N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide

InChI: InChI=1S/C22H17N3O4S/c1-2-29-19-11-10-14(13-18(19)25(27)28)21(26)23-16-7-5-6-15(12-16)22-24-17-8-3-4-9-20(17)30-22/h3-13H,2H2,1H3,(H,23,26)

Composition: C (63.00%), H (4.09%), N (10.02%), O (15.26%), S (7.64%)

Molar Mass: 419.46

Atom Count: 47

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 419.093977213
Formal Charge 0
FSP3 0.09
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey PTSBVAHRBOZMFT-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 125.3
Topological Polar Surface Area 94.36
Polarizability 44.72
Ring Count 4
Rotatable Bond Count 6

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C22H17N3O4S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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