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Chemical ID: 7284955
Chemical ID:
7284955
Name [?]:
2-(4-ethoxy-3-methoxy-phenyl)-4-(3-nitrophenyl)-thiazole
SMILES [?]:
CCOc1ccc(cc1OC)c2nc(cs2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H16N2O4S/c1-3-24-16-8-7-13(10-17(16)23-2)18-19-15(11-25-18)12-5-4-6-14(9-12)20(21)22/h4-11H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,19,18,20,6,5,22,8,15,17,7,21,14,4,9,12,13,23,24,25,10,3,16/E:(21,22)/CRV:20.5/rA:25nCCOCCCCCCOCCNCCSCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O4S |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.25472 |
Area: | 573.627 |
Solvation: | -10.0859 |
Coulombic: | -32.6291 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.397 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.15 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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