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Chemical ID: 4449152
Chemical ID:
4449152
Name [?]:
2-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2)OCC(=O)N
InChi [?]:
InChI=1/C19H14F3N3O3S/c20-19(21,22)12-5-3-6-13(9-12)24-18-25-17(27)15(29-18)8-11-4-1-2-7-14(11)28-10-16(23)26/h1-9H,10H2,(H2,23,26)(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,16,6,17,15,3,7,19,26,5,18,14,4,8,27,9,12,20,21,22,23,29,13,11,28,10,25,24/E:(20,21,22)/rA:29nCCCCCCCCCONCNCCCCCCCFFFSOCCON/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;s8s12;s4;s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14F3N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5416 |
Area: | 607.942 |
Solvation: | -5.65695 |
Coulombic: | -79.3131 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 421.394 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.59 |
LogP (Chemaxon): | 3.66 |
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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