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Chemical ID: 5616382
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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