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Chemical ID: 6270219
Chemical ID:
6270219
Name [?]:
N-[3-(2-methoxyethyl)-6-methyl-benzothiazol-2-ylidene]-2-(2-thienyl)quinoline-4-carboxamide
SMILES [?]:
Cc1ccc2c(c1)sc(=NC(=O)c3cc(nc4c3cccc4)c5cccs5)n2CCOC
InChi [?]:
InChI=1/C25H21N3O2S2/c1-16-9-10-21-23(14-16)32-25(28(21)11-12-30-2)27-24(29)18-15-20(22-8-5-13-31-22)26-19-7-4-3-6-17(18)19/h3-10,13-15H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,20,21,25,19,22,24,3,4,29,30,26,7,14,2,18,13,17,15,5,23,6,11,9,16,10,28,12,31,27,8/rA:32nCCCCCCCSCNCOCCCNCCCCCCCCCCSNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s15;d23;s24;d25;s23s26;s5s9;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21N3O2S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5287 |
Area: | 673.6 |
Solvation: | -3.31129 |
Coulombic: | -40.6503 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 459.585 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.25 |
LogP (Chemaxon): | 6.51 |
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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