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Chemical ID: 6219308
Chemical ID:
6219308
Name [?]:
N-[4-(4-cyanophenyl)thiazol-2-yl]-3-(4-nitrophenyl)-prop-2-enamide
SMILES [?]:
c1cc(ccc1C=CC(=O)Nc2nc(cs2)c3ccc(cc3)C#N)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H12N4O3S/c20-11-14-1-6-15(7-2-14)17-12-27-19(21-17)22-18(24)10-5-13-3-8-16(9-4-13)23(25)26/h1-10,12H,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:19,21,1,5,7,18,22,2,4,8,23,15,6,20,17,3,14,9,12,24,13,11,25,10,26,27,16/E:(1,2)(3,4)(6,7)(8,9)(25,26)/CRV:23.5/rA:27nCCCCCCCCCONCNCCSCCCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;t23;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H12N4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.78543 |
Area: | 596.717 |
Solvation: | -8.13249 |
Coulombic: | -43.6255 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 376.39 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.59 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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