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Chemical ID: 6158838
Chemical ID:
6158838
Name [?]:
N-(5-ethyl-4-phenyl-thiazol-2-yl)-3-methyl-4-nitro-benzamide
SMILES [?]:
CCc1c(nc(s1)NC(=O)c2ccc(c(c2)C)[N+](=O)[O-])c3ccccc3
InChi [?]:
InChI=1/C19H17N3O3S/c1-3-16-17(13-7-5-4-6-8-13)20-19(26-16)21-18(23)14-9-10-15(22(24)25)12(2)11-14/h4-11H,3H2,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,17,2,24,23,25,22,26,12,13,16,15,21,11,14,3,4,9,6,5,8,18,10,19,20,7/E:(5,6)(7,8)(24,25)/CRV:22.5/rA:26nCCCCNCSNCOCCCCCCCN+OO-CCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s14;d18;s18;s4;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N3O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.39803 |
Area: | 578.434 |
Solvation: | -8.06282 |
Coulombic: | -40.3325 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.423 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.93 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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