Chemical ID: 6401088

c1ccc2c(c1)nc(s2)NC(=O)CCCCC(=O)Nc3nc4ccccc4s3
Chemical ID:
6401088
Name [?]:
N,N'-dibenzothiazol-2-ylhexanediamide
SMILES [?]:
c1ccc2c(c1)nc(s2)NC(=O)CCCCC(=O)Nc3nc4ccccc4s3
InChi [?]:
InChI=1/C20H18N4O2S2/c25-17(23-19-21-13-7-1-3-9-15(13)27-19)11-5-6-12-18(26)24-20-22-14-8-2-4-10-16(14)28-20/h1-4,7-10H,5-6,11-12H2,(H,21,23,25)(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,24,2,25,14,15,6,23,3,26,13,16,5,22,4,27,11,17,8,20,7,21,10,19,12,18,9,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)/rA:28nCCCCCCNCSNCOCCCCCONCNCCCCCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;d11;s11;s13;s14;s15;s16;d17;s17;s19;d20;s21;s22;d23;s24;d25;d22s26;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18N4O2S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.8746
Area:649.673
Solvation:-4.36722
Coulombic:-52.386
Bond Count [?]
All:31
Single:21
Double:10
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:410.515
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:2.54
LogP (Chemaxon):5.57

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