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Chemical ID: 6854533
Chemical ID:
6854533
Name [?]:
4-(2,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)thiazol-2-yl]-butanamide
SMILES [?]:
Cc1ccc(c(c1)OCCCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C21H21N3O4S/c1-14-8-9-15(2)19(11-14)28-10-4-7-20(25)23-21-22-18(13-29-21)16-5-3-6-17(12-16)24(26)27/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,29,22,10,21,23,11,3,4,9,7,25,18,2,5,20,24,17,6,12,15,16,14,26,13,27,28,8,19/E:(26,27)/CRV:24.5/rA:29nCCCCCCCOCCCCONCNCCSCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s24;d26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O4S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.82176 |
Area: | 662.172 |
Solvation: | -9.73254 |
Coulombic: | -44.9946 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 411.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.46 |
LogP (Chemaxon): | 5.54 |
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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