ChemDB: Chemical Search
Download
Chemical ID: 4360696
Chemical ID:
4360696
Name [?]:
N-[4-(3,4-dimethylphenyl)-5-propyl-thiazol-2-yl]-4-nitro-benzamide
SMILES [?]:
CCCc1c(nc(s1)NC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C21H21N3O3S/c1-4-5-18-19(16-7-6-13(2)14(3)12-16)22-21(28-18)23-20(25)15-8-10-17(11-9-15)24(26)27/h6-12H,4-5H2,1-3H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,28,27,2,3,23,22,13,17,14,16,26,24,25,12,21,15,4,5,10,7,6,9,18,11,19,20,8/E:(8,9)(10,11)(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;s15;d18;s18;s5;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.35739 |
Area: | 633.533 |
Solvation: | -8.48094 |
Coulombic: | -39.6005 |
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|