Chemical ID: 5616382

CC(C)C(=O)N=c1[nH]c(cs1)c2ccc(cc2)[N+](=O)[O-]
Chemical ID:
5616382
Name [?]:
2-methyl-N-[4-(4-nitrophenyl)-3H-thiazol-2-ylidene]-propanamide
SMILES [?]:
CC(C)C(=O)N=c1[nH]c(cs1)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H13N3O3S/c1-8(2)12(17)15-13-14-11(7-20-13)9-3-5-10(6-4-9)16(18)19/h3-8H,1-2H3,(H,14,15,17)
InChi Info:
AuxInfo=1/1/N:1,3,13,17,14,16,10,2,12,15,9,4,7,8,6,18,5,19,20,11/E:(1,2)(3,4)(5,6)(18,19)/CRV:16.5/rA:20nCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s2;d4;s4;w6;s7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s15;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13N3O3S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:5.19784
Area:486.497
Solvation:-6.96459
Coulombic:-39.8015
Bond Count [?]
All:21
Single:14
Double:7
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:291.327
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.07
LogP (Chemaxon):3.47

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