Chemical ID: 4362832

CCCc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3cc(ccc3C)C
Chemical ID:
4362832
Name [?]:
N-[4-(2,5-dimethylphenyl)-5-propyl-thiazol-2-yl]-3-nitro-benzamide
SMILES [?]:
CCCc1c(nc(s1)NC(=O)c2cccc(c2)[N+](=O)[O-])c3cc(ccc3C)C
InChi [?]:
InChI=1/C21H21N3O3S/c1-4-6-18-19(17-11-13(2)9-10-14(17)3)22-21(28-18)23-20(25)15-7-5-8-16(12-15)24(26)27/h5,7-12H,4,6H2,1-3H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,28,27,2,14,3,13,15,24,25,22,17,23,26,12,16,21,4,5,10,7,6,9,18,11,19,20,8/E:(26,27)/CRV:24.5/rA:28nCCCCCNCSNCOCCCCCCN+OO-CCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s5;s21;d22;s23;d24;d21s25;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N3O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:7.09601
Area:622.698
Solvation:-8.47144
Coulombic:-39.2935
Bond Count [?]
All:30
Single:20
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:395.476
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.14
LogP (Chemaxon):6.2

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Descriptor Annotations

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