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Chemical ID: 6277582
Chemical ID:
6277582
Name [?]:
methyl 2-[2-[(2-phenyl-4-quinolyl)carbonylimino]benzothiazol-3-yl]acetate
SMILES [?]:
COC(=O)Cn1c2ccccc2sc1=NC(=O)c3cc(nc4c3cccc4)c5ccccc5
InChi [?]:
InChI=1/C26H19N3O3S/c1-32-24(30)16-29-22-13-7-8-14-23(22)33-26(29)28-25(31)19-15-21(17-9-3-2-4-10-17)27-20-12-6-5-11-18(19)20/h2-15H,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,30,32,25,26,9,10,29,33,24,27,8,11,19,5,28,23,18,22,20,7,12,3,16,14,21,15,6,4,17,2,13/E:(3,4)(9,10)/rA:33nCOCOCNCCCCCCSCNCOCCCNCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s20;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19N3O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0229 |
Area: | 632.39 |
Solvation: | -3.78684 |
Coulombic: | -50.4969 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 453.513 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.68 |
LogP (Chemaxon): | 6.37 |
Name Annotations
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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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