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Chemical ID: 6158969
Chemical ID:
6158969
Name [?]:
N-(5-ethyl-4-phenyl-thiazol-2-yl)-2-methyl-3,5-dinitro-benzamide
SMILES [?]:
CCc1c(nc(s1)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])c3ccccc3
InChi [?]:
InChI=1/C19H16N4O5S/c1-3-16-17(12-7-5-4-6-8-12)20-19(29-16)21-18(24)14-9-13(22(25)26)10-15(11(14)2)23(27)28/h4-10H,3H2,1-2H3,(H,20,21,24)
InChi Info:
AuxInfo=1/1/N:1,17,2,27,26,28,25,29,12,14,16,24,13,11,15,3,4,9,6,5,8,21,18,10,22,23,19,20,7/E:(5,6)(7,8)(25,26)(27,28)/CRV:22.5,23.5/rA:29nCCCCNCSNCOCCCCCCCN+OO-N+OO-CCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s15;d18;s18;s13;d21;s21;s4;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N4O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.583868 |
Area: | 617.812 |
Solvation: | -14.8614 |
Coulombic: | -44.3962 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.7 |
LogP (Chemaxon): | 5.29 |
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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