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Chemical ID: 5297122
Chemical ID:
5297122
Name [?]:
2-[4-chloro-2-(trifluoromethyl)phenyl]amino-5-[(2,3-dimethoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1cccc(c1OC)C=C2C(=O)N=C(S2)Nc3ccc(cc3C(F)(F)F)Cl
InChi [?]:
InChI=1/C19H14ClF3N2O3S/c1-27-14-5-3-4-10(16(14)28-2)8-15-17(26)25-18(29-15)24-13-7-6-11(20)9-12(13)19(21,22)23/h3-9H,1-2H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,10,5,6,4,21,20,11,23,7,22,24,19,3,12,8,13,16,25,29,26,27,28,18,15,14,2,9,17/E:(21,22,23)/rA:29nCOCCCCCCOCCCCONCSNCCCCCCCFFFCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s24;s25;s25;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14ClF3N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1895 |
Area: | 607.662 |
Solvation: | -5.00208 |
Coulombic: | -62.8905 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.84 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.46 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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