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

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

Formula: C27H24N2O3S

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

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

InChI: InChI=1S/C27H24N2O3S/c1-17-8-9-24(32-11-10-31-21-14-18(2)12-19(3)15-21)20(13-17)16-25-26(30)29-23-7-5-4-6-22(23)28-27(29)33-25/h4-9,12-16H,10-11H2,1-3H3/b25-16-

Composition: C (71.03%), H (5.30%), N (6.14%), O (10.51%), S (7.02%)

Molar Mass: 456.56

Atom Count: 57

Heavy Atom Count: 33

Properties
Properties
Common Names N/A
Aromatic Ring Count 5
Asymmetric Atom Count 0
Exact Mass 456.150763815
Formal Charge 0
FSP3 0.19
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey MCQAHBUJHPSMEA-XYGWBWBKSA-N
Lipinski's Rule of Five
Molar Refractivity 132.88
Topological Polar Surface Area 53.35
Polarizability 51.88
Ring Count 5
Rotatable Bond Count 6

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C27H24N2O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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