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Chemical ID: 6277977

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc(nc4c3cccc4)c5ccccc5)F

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value