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Chemical ID: 6281805
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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