Chemical ID: 5297218

COc1ccc(c(c1)OC)C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)C(F)(F)F)Cl
Chemical ID:
5297218
Name [?]:
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)C(F)(F)F)Cl
InChi [?]:
InChI=1/C19H13ClF3NO3S2/c1-26-12-5-3-10(15(9-12)27-2)7-16-17(25)24(18(28)29-16)11-4-6-14(20)13(8-11)19(21,22)23/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,20,4,21,11,24,8,6,19,3,23,22,7,12,13,16,25,29,26,27,28,15,14,2,9,17,18/E:(21,22,23)/rA:29nCOCCCCCCOCCCCONCSSCCCCCCCFFFCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H13ClF3NO3S2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.7466
Area:612.925
Solvation:-4.57654
Coulombic:-51.6339
Bond Count [?]
All:31
Single:22
Double:9
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:459.891
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.77
LogP (Chemaxon):5.38

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Descriptor Annotations

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