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Chemical ID: 7140176
Chemical ID:
7140176
Name [?]:
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[(3,4-dimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)NC(=Nc3ccc(c(c3)C(F)(F)F)Cl)S2
InChi [?]:
InChI=1/C19H14ClF3N2O3S/c1-27-14-6-3-10(7-15(14)28-2)8-16-17(26)25-18(29-16)24-11-4-5-13(20)12(9-11)19(21,22)23/h3-9H,1-2H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,10,5,19,20,4,7,11,23,6,18,22,21,3,8,12,13,16,24,28,25,26,27,17,15,14,2,9,29/E:(21,22,23)/rA:29nCOCCCCCCOCCCCONCNCCCCCCCFFFClS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14ClF3N2O3S |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.82161 |
Area: | 609.341 |
Solvation: | -6.41192 |
Coulombic: | -59.9876 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.84 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.2 |
LogP (Chemaxon): | 5.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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