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Chemical ID: 5938615
Chemical ID:
5938615
Name [?]:
N-[3-(2-diethylaminothiazol-4-yl)phenyl]-4-methyl-3-nitro-benzamide
SMILES [?]:
CCN(CC)c1nc(cs1)c2cccc(c2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C21H22N4O3S/c1-4-24(5-2)21-23-18(13-29-21)15-7-6-8-17(11-15)22-20(26)16-10-9-14(3)19(12-16)25(27)28/h6-13H,4-5H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,5,29,2,4,13,12,14,22,21,16,25,9,23,11,20,15,8,24,18,6,17,7,3,26,19,27,28,10/E:(1,2)(4,5)(27,28)/CRV:25.5/rA:29nCCNCCCNCCSCCCCCCNCOCCCCCCN+OO-C/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;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.34634 |
Area: | 647.133 |
Solvation: | -7.83198 |
Coulombic: | -46.7111 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.88 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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