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Chemical ID: 6854469
Chemical ID:
6854469
Name [?]:
3-(4-butoxyphenyl)-N-[4-(4-chlorophenyl)thiazol-2-yl]-2-cyano-prop-2-enamide
SMILES [?]:
CCCCOc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(cs2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H20ClN3O2S/c1-2-3-12-29-20-10-4-16(5-11-20)13-18(14-25)22(28)27-23-26-21(15-30-23)17-6-8-19(24)9-7-17/h4-11,13,15H,2-3,12H2,1H3,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,3,8,10,25,29,26,28,7,11,4,12,14,22,9,24,13,27,6,21,16,19,30,15,20,18,17,5,23/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCCCCOCCCCCCCCCNCONCNCCSCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;t14;s13;d16;s16;s18;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20ClN3O2S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.72 |
Area: | 703.732 |
Solvation: | -3.8733 |
Coulombic: | -40.5481 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.943 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.64 |
LogP (Chemaxon): | 6.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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