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Chemical ID: 6851717
Chemical ID:
6851717
Name [?]:
3-(4-butoxyphenyl)-2-cyano-N-[4-(4-ethylphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CCCCOc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(cs2)c3ccc(cc3)CC
InChi [?]:
InChI=1/C25H25N3O2S/c1-3-5-14-30-22-12-8-19(9-13-22)15-21(16-26)24(29)28-25-27-23(17-31-25)20-10-6-18(4-2)7-11-20/h6-13,15,17H,3-5,14H2,1-2H3,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,31,2,30,3,26,28,8,10,25,29,7,11,4,12,14,22,27,9,24,13,6,21,16,19,15,20,18,17,5,23/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCCCCOCCCCCCCCCNCONCNCCSCCCCCCCC/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;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O2S |
All Atoms: | 56 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0926 |
Area: | 717.078 |
Solvation: | -3.8344 |
Coulombic: | -40.6469 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 431.551 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.92 |
LogP (Chemaxon): | 6.7 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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