Chemical ID: 6851688

CCCCOc1ccc(cc1)c2csc(n2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C
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

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Descriptor Annotations

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