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Chemical ID: 5938580
Chemical ID:
5938580
Name [?]:
N-[3-(2-diethylaminothiazol-4-yl)phenyl]-3-nitro-benzamide
SMILES [?]:
CCN(CC)c1nc(cs1)c2cccc(c2)NC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H20N4O3S/c1-3-23(4-2)20-22-18(13-28-20)14-7-5-9-16(11-14)21-19(25)15-8-6-10-17(12-15)24(26)27/h5-13H,3-4H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,13,22,12,21,14,23,16,25,9,11,20,15,24,8,18,6,17,7,3,26,19,27,28,10/E:(1,2)(3,4)(26,27)/CRV:24.5/rA:28nCCNCCCNCCSCCCCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s15;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.37937 |
Area: | 631.062 |
Solvation: | -8.39717 |
Coulombic: | -46.1091 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.65 |
LogP (Chemaxon): | 5.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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