Chemical ID: 4378636

COc1ccc(c(c1)Nc2nc(cs2)c3cccc(c3)NC(=O)c4ccccc4)OC
Chemical ID:
4378636
Name [?]:
N-[3-[2-(2,5-dimethoxyphenyl)aminothiazol-4-yl]phenyl]benzamide
SMILES [?]:
COc1ccc(c(c1)Nc2nc(cs2)c3cccc(c3)NC(=O)c4ccccc4)OC
InChi [?]:
InChI=1/C24H21N3O3S/c1-29-19-11-12-22(30-2)20(14-19)26-24-27-21(15-31-24)17-9-6-10-18(13-17)25-23(28)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,25,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,31,27,26,28,17,25,29,16,18,4,5,20,8,13,24,15,19,3,7,12,6,22,10,21,9,11,23,2,30,14/E:(4,5)(7,8)/rA:31nCOCCCCCCNCNCCSCCCCCCNCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s19;s21;d22;s22;s24;d25;s26;d27;d24s28;s6;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H21N3O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.9977
Area:666.367
Solvation:-5.66147
Coulombic:-54.7674
Bond Count [?]
All:34
Single:22
Double:12
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:431.508
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.87
LogP (Chemaxon):5.19

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