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Chemical ID: 6158657
Chemical ID:
6158657
Name [?]:
N-(5-ethyl-4-phenyl-thiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
CCc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccccc3
InChi [?]:
InChI=1/C18H15N3O3S/c1-2-15-16(12-7-4-3-5-8-12)19-18(25-15)20-17(22)13-9-6-10-14(11-13)21(23)24/h3-11H,2H2,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,24,13,21,25,12,14,16,20,11,15,3,4,9,6,5,8,17,10,18,19,7/E:(4,5)(7,8)(23,24)/CRV:21.5/rA:25nCCCCNCSNCOCCCCCCN+OO-CCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s4;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.50192 |
Area: | 562.824 |
Solvation: | -8.56868 |
Coulombic: | -39.371 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 353.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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