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Chemical ID: 5938642
Chemical ID:
5938642
Name [?]:
4-fluoro-N-[4-[2-(methyl-phenyl-amino)thiazol-4-yl]phenyl]-benzamide
SMILES [?]:
CN(c1ccccc1)c2nc(cs2)c3ccc(cc3)NC(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C23H18FN3OS/c1-27(20-5-3-2-4-6-20)23-26-21(15-29-23)16-9-13-19(14-10-16)25-22(28)17-7-11-18(24)12-8-17/h2-15H,1H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,8,24,28,15,19,25,27,16,18,12,14,23,26,17,3,11,21,9,29,20,10,2,22,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCNCCCCCCCNCCSCCCCCCNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18FN3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9765 |
Area: | 626.839 |
Solvation: | -3.69445 |
Coulombic: | -40.0617 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.76 |
LogP (Chemaxon): | 6.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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