Chemical ID: 6123773

COc1ccc(cc1OC)C=C(C#N)c2nnc(s2)NC(=O)c3ccccc3
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue