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Chemical ID: 6271935
Chemical ID:
6271935
Name [?]:
N-[3-(2-ethoxyethyl)-6-methyl-benzothiazol-2-ylidene]-2-(2-thienyl)quinoline-4-carboxamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)c3cc(nc4c3cccc4)c5cccs5)C
InChi [?]:
InChI=1/C26H23N3O2S2/c1-3-31-13-12-29-22-11-10-17(2)15-24(22)33-26(29)28-25(30)19-16-21(23-9-6-14-32-23)27-20-8-5-4-7-18(19)20/h4-11,14-16H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,25,26,30,24,27,29,9,8,5,4,31,11,19,10,23,18,22,20,7,28,12,16,14,21,15,6,17,3,32,13/rA:33nCCOCCNCCCCCCSCNCOCCCNCCCCCCCCCCSC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s20;d28;s29;d30;s28s31;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23N3O2S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7321 |
Area: | 668.876 |
Solvation: | -2.98977 |
Coulombic: | -40.804 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 473.612 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.67 |
LogP (Chemaxon): | 6.85 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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