ChemDB: Chemical Search
Download
Chemical ID: 5616380
Chemical ID:
5616380
Name [?]:
N-[4-(4-nitrophenyl)-3H-thiazol-2-ylidene]acetamide
SMILES [?]:
CC(=O)N=c1[nH]c(cs1)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C11H9N3O3S/c1-7(15)12-11-13-10(6-18-11)8-2-4-9(5-3-8)14(16)17/h2-6H,1H3,(H,12,13,15)
InChi Info:
AuxInfo=1/1/N:1,11,15,12,14,8,2,10,13,7,5,4,6,16,3,17,18,9/E:(2,3)(4,5)(16,17)/CRV:14.5/rA:18nCCONCNCCSCCCCCCN+OO-/rB:s1;d2;s2;w4;s5;s6;d7;s5s8;s7;s10;d11;s12;d13;d10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9N3O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.838 |
Area: | 439.79 |
Solvation: | -7.15676 |
Coulombic: | -38.3994 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 263.274 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.28 |
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 |
---|