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Chemical ID: 6851716
Chemical ID:
6851716
Name [?]:
3-(4-butoxyphenyl)-N-[4-(4-chlorophenyl)-5-methyl-thiazol-2-yl]-2-cyano-prop-2-enamide
SMILES [?]:
CCCCOc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(c(s2)C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C24H22ClN3O2S/c1-3-4-13-30-21-11-5-17(6-12-21)14-19(15-26)23(29)28-24-27-22(16(2)31-24)18-7-9-20(25)10-8-18/h5-12,14H,3-4,13H2,1-2H3,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,24,2,3,8,10,26,30,27,29,7,11,4,12,14,22,9,25,13,28,6,21,16,19,31,15,20,18,17,5,23/E:(5,6)(7,8)(9,10)(11,12)/rA:31nCCCCOCCCCCCCCCNCONCNCCSCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;t14;s13;d16;s16;s18;d19;s20;d21;s19s22;s22;s21;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22ClN3O2S |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.22 |
Area: | 718.966 |
Solvation: | -3.75414 |
Coulombic: | -40.7489 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 451.969 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.49 |
LogP (Chemaxon): | 6.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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