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(4Z)-4-({3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl}methylidene)-5-thia-2,7-diazatricyclo[6.4.0.0²,?]dodeca-1(12),6,8,10-tetraen-3-one

(4Z)-4-({3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl}methylidene)-5-thia-2,7-diazatricyclo[6.4.0.0²,?]dodeca-1(12),6,8,10-tetraen-3-one

Formula: C25H18Cl2N2O3S

SMILES: CC1=CC=C(OCCOC2=C(Cl)C=C(Cl)C=C2C=C2/SC3=NC4=CC=CC=C4N3C2=O)C=C1

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

InChI: InChI=1S/C25H18Cl2N2O3S/c1-15-6-8-18(9-7-15)31-10-11-32-23-16(12-17(26)14-19(23)27)13-22-24(30)29-21-5-3-2-4-20(21)28-25(29)33-22/h2-9,12-14H,10-11H2,1H3/b22-13-

Composition: C (60.37%), H (3.65%), Cl (14.25%), N (5.63%), O (9.65%), S (6.45%)

Molar Mass: 497.39

Atom Count: 51

Heavy Atom Count: 33

Properties
Properties
Common Names N/A
Aromatic Ring Count 5
Asymmetric Atom Count 0
Exact Mass 496.041519
Formal Charge 0
FSP3 0.12
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey KKHWLWCZENNNQO-XKZIYDEJSA-N
Lipinski's Rule of Five
Molar Refractivity 132.41
Topological Polar Surface Area 53.35
Polarizability 52.07
Ring Count 5
Rotatable Bond Count 6

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C25H18Cl2N2O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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