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Chemical ID: 6877558
Chemical ID:
6877558
Name [?]:
3-(4-ethoxyphenyl)-N-[4-(3-nitrophenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H17N3O4S/c1-2-27-17-9-6-14(7-10-17)8-11-19(24)22-20-21-18(13-28-20)15-4-3-5-16(12-15)23(25)26/h3-13H,2H2,1H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,22,21,23,6,8,10,5,9,11,25,18,7,20,24,4,17,12,15,16,14,26,13,27,28,3,19/E:(6,7)(9,10)(25,26)/CRV:23.5/rA:28nCCOCCCCCCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O4S |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.95756 |
Area: | 619.676 |
Solvation: | -9.53435 |
Coulombic: | -46.421 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 395.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.21 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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