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Chemical ID: 5649869
Chemical ID:
5649869
Name [?]:
4-ethoxy-N-[4-(4-nitrophenyl)-3H-thiazol-2-ylidene]-benzamide
SMILES [?]:
CCOc1ccc(cc1)C(=O)N=c2[nH]c(cs2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H15N3O4S/c1-2-25-15-9-5-13(6-10-15)17(22)20-18-19-16(11-26-18)12-3-7-14(8-4-12)21(23)24/h3-11H,2H2,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,19,23,6,8,20,22,5,9,16,18,7,21,4,15,10,13,14,12,24,11,25,26,3,17/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:21.5/rA:26nCCOCCCCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;w12;s13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.47982 |
Area: | 590.447 |
Solvation: | -8.28135 |
Coulombic: | -48.7052 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.396 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.58 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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