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Chemical ID: 5940257
Chemical ID:
5940257
Name [?]:
3-chloro-N-[3-[2-(3-fluorophenyl)aminothiazol-4-yl]phenyl]-2,2-dimethyl-propanamide
SMILES [?]:
CC(C)(CCl)C(=O)Nc1cccc(c1)c2csc(n2)Nc3cccc(c3)F
InChi [?]:
InChI=1/C20H19ClFN3OS/c1-20(2,12-21)18(26)23-15-7-3-5-13(9-15)17-11-27-19(25-17)24-16-8-4-6-14(22)10-16/h3-11H,12H2,1-2H3,(H,23,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,11,23,12,24,10,22,14,26,16,4,13,25,9,21,15,6,18,2,5,27,8,20,19,7,17/E:(1,2)/rA:27nCCCCClCONCCCCCCCCSCNNCCCCCCF/rB:s1;s2;s2;s4;s2;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;d15;s16;s17;s15d18;s18;s20;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClFN3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6485 |
Area: | 608.56 |
Solvation: | -3.56551 |
Coulombic: | -43.3552 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.902 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.57 |
LogP (Chemaxon): | 6.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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