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Chemical ID: 5939975
Chemical ID:
5939975
Name [?]:
N-[3-(2-ethylaminothiazol-4-yl)phenyl]-4-methyl-3-nitro-benzamide
SMILES [?]:
CCNc1nc(cs1)c2cccc(c2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C19H18N4O3S/c1-3-20-19-22-16(11-27-19)13-5-4-6-15(9-13)21-18(24)14-8-7-12(2)17(10-14)23(25)26/h4-11H,3H2,1-2H3,(H,20,22)(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,27,2,11,10,12,20,19,14,23,7,21,9,18,13,6,22,16,4,3,15,5,24,17,25,26,8/E:(25,26)/CRV:23.5/rA:27nCCNCNCCSCCCCCCNCOCCCCCCN+OO-C/rB:s1;s2;s3;d4;s5;d6;s4s7;s6;s9;d10;s11;d12;d9s13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.22849 |
Area: | 610.424 |
Solvation: | -8.0321 |
Coulombic: | -51.2425 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.437 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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