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Chemical ID: 6277977
Chemical ID:
6277977
Name [?]:
methyl 2-[6-fluoro-2-[(2-phenyl-4-quinolyl)carbonylimino]benzothiazol-3-yl]acetate
SMILES [?]:
COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc(nc4c3cccc4)c5ccccc5)F
InChi [?]:
InChI=1/C26H18FN3O3S/c1-33-24(31)15-30-22-12-11-17(27)13-23(22)34-26(30)29-25(32)19-14-21(16-7-3-2-4-8-16)28-20-10-6-5-9-18(19)20/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,30,32,25,26,29,33,24,27,9,8,11,19,5,28,10,23,18,22,20,7,12,3,16,14,34,21,15,6,4,17,2,13/E:(3,4)(7,8)/rA:34nCOCOCNCCCCCCSCNCOCCCNCCCCCCCCCCCCF/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;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H18FN3O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3834 |
Area: | 641.575 |
Solvation: | -4.65599 |
Coulombic: | -52.9361 |
Bond Count [?]
All: | 38 |
Single: | 24 |
Double: | 14 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 471.504 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.84 |
LogP (Chemaxon): | 6.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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