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Chemical ID: 6851688
Chemical ID:
6851688
Name [?]:
N-[4-(4-butoxyphenyl)thiazol-2-yl]-4-methyl-3-nitro-benzamide
SMILES [?]:
CCCCOc1ccc(cc1)c2csc(n2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C21H21N3O4S/c1-3-4-11-28-17-9-7-15(8-10-17)18-13-29-21(22-18)23-20(25)16-6-5-14(2)19(12-16)24(26)27/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,29,2,3,22,21,8,10,7,11,4,25,13,23,9,20,6,12,24,18,15,16,17,26,19,27,28,5,14/E:(7,8)(9,10)(26,27)/CRV:24.5/rA:29nCCCCOCCCCCCCCSCNNCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s13;s14;s12d15;s15;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O4S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.7331 |
Area: | 661.783 |
Solvation: | -8.81149 |
Coulombic: | -47.1927 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 411.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.09 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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