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Chemical ID: 6851789
Chemical ID:
6851789
Name [?]:
N-[4-(2,5-dimethylphenyl)thiazol-2-yl]-2-(2-nitrophenoxy)-acetamide
SMILES [?]:
Cc1ccc(c(c1)c2csc(n2)NC(=O)COc3ccccc3[N+](=O)[O-])C
InChi [?]:
InChI=1/C19H17N3O4S/c1-12-7-8-13(2)14(9-12)15-11-27-19(20-15)21-18(23)10-26-17-6-4-3-5-16(17)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,27,21,20,22,19,3,4,7,16,9,2,5,6,8,23,18,14,11,12,13,24,15,25,26,17,10/E:(24,25)/CRV:22.5/rA:27nCCCCCCCCCSCNNCOCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;d24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N3O4S |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.1514 |
Area: | 593.906 |
Solvation: | -12.6963 |
Coulombic: | -43.2416 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.15 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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