Chemical ID: 6281805

C#CCn1c2c(cccc2sc1=NC(=O)c3cc(nc4c3cccc4)c5ccccc5)F
Chemical ID:
6281805
Name [?]:
N-(4-fluoro-3-prop-2-ynyl-benzothiazol-2-ylidene)-2-phenyl-quinoline-4-carboxamide
SMILES [?]:
C#CCn1c2c(cccc2sc1=NC(=O)c3cc(nc4c3cccc4)c5ccccc5)F
InChi [?]:
InChI=1/C26H16FN3OS/c1-2-15-30-24-20(27)12-8-14-23(24)32-26(30)29-25(31)19-16-22(17-9-4-3-5-10-17)28-21-13-7-6-11-18(19)21/h1,3-14,16H,15H2
InChi Info:
AuxInfo=1/0/N:1,2,29,28,30,23,24,8,27,31,22,7,25,9,3,17,26,21,16,6,20,18,10,5,14,12,32,19,13,4,15,11/E:(4,5)(9,10)/rA:32nCCCNCCCCCCSCNCOCCCNCCCCCCCCCCCCF/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;s18;s26;d27;s28;d29;d26s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H16FN3OS
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:12.0477
Area:613.805
Solvation:-3.29739
Coulombic:-38.3347
Bond Count [?]
All:36
Single:22
Double:13
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:437.489
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.41
LogP (Chemaxon):7.21

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Descriptor Annotations

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