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Chemical ID: 5940532
Chemical ID:
5940532
Name [?]:
3-fluoro-N-[4-[2-(3-methoxyphenyl)aminothiazol-4-yl]phenyl]-benzamide
SMILES [?]:
COc1cccc(c1)Nc2nc(cs2)c3ccc(cc3)NC(=O)c4cccc(c4)F
InChi [?]:
InChI=1/C23H18FN3O2S/c1-29-20-7-3-6-19(13-20)26-23-27-21(14-30-23)15-8-10-18(11-9-15)25-22(28)16-4-2-5-17(24)12-16/h2-14H,1H3,(H,25,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,26,5,25,27,6,4,16,20,17,19,29,8,13,15,24,28,18,7,3,12,22,10,30,21,9,11,23,2,14/E:(8,9)(10,11)/rA:30nCOCCCCCCNCNCCSCCCCCCNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18FN3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0609 |
Area: | 640.793 |
Solvation: | -4.9589 |
Coulombic: | -50.9582 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.472 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.12 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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