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(4Z)-4-{[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene}-5-thia-2,7-diazatricyclo[6.4.0.0²,?]dodeca-1(12),6,8,10-tetraen-3-one

(4Z)-4-{[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene}-5-thia-2,7-diazatricyclo[6.4.0.0²,?]dodeca-1(12),6,8,10-tetraen-3-one

Formula: C21H19N5O3S

SMILES: CN1CCN(CC1)C1=CC=C(C=C2/SC3=NC4=CC=CC=C4N3C2=O)C=C1[N+]([O-])=O

IUPAC: (4Z)-4-{[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene}-5-thia-2,7-diazatricyclo[6.4.0.0²,?]dodeca-1(12),6,8,10-tetraen-3-one

InChI: InChI=1S/C21H19N5O3S/c1-23-8-10-24(11-9-23)17-7-6-14(12-18(17)26(28)29)13-19-20(27)25-16-5-3-2-4-15(16)22-21(25)30-19/h2-7,12-13H,8-11H2,1H3/b19-13-

Composition: C (59.84%), H (4.54%), N (16.62%), O (11.39%), S (7.61%)

Molar Mass: 421.48

Atom Count: 49

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 421.120860666
Formal Charge 0
FSP3 0.24
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 0
InChIKey RAKNHQGAFSZXGD-UYRXBGFRSA-N
Lipinski's Rule of Five 1
Molar Refractivity 117.54
Topological Polar Surface Area 84.51
Polarizability 44.93
Ring Count 5
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C21H19N5O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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