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Chemical ID: 6123773
Chemical ID:
6123773
Name [?]:
N-[5-[1-cyano-2-(3,4-dimethoxyphenyl)-vinyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILES [?]:
COc1ccc(cc1OC)C=C(C#N)c2nnc(s2)NC(=O)c3ccccc3
InChi [?]:
InChI=1/C20H16N4O3S/c1-26-16-9-8-13(11-17(16)27-2)10-15(12-21)19-23-24-20(28-19)22-18(25)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,24,25)
InChi Info:
AuxInfo=1/1/N:1,10,26,25,27,24,28,5,4,11,7,13,6,23,12,3,8,21,15,18,14,20,16,17,22,2,9,19/E:(4,5)(6,7)/rA:28nCOCCCCCCOCCCCNCNNCSNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;t13;s12;d15;s16;d17;s15s18;s18;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.04979 |
Area: | 627.03 |
Solvation: | -6.62595 |
Coulombic: | -43.9718 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 392.432 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.65 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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