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Chemical ID: 5298892
Chemical ID:
5298892
Name [?]:
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(2-methyl-3-phenyl-prop-2-enylidene)-thiazolidin-4-one
SMILES [?]:
CC(=Cc1ccccc1)C=C2C(=O)NC(=Nc3ccc(c(c3)C(F)(F)F)Cl)S2
InChi [?]:
InChI=1/C20H14ClF3N2OS/c1-12(9-13-5-3-2-4-6-13)10-17-18(27)26-19(28-17)25-14-7-8-16(21)15(11-14)20(22,23)24/h2-11H,1H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,7,6,8,5,9,18,19,3,10,22,2,4,17,21,20,11,12,15,23,27,24,25,26,16,14,13,28/E:(3,4)(5,6)(22,23,24)/rA:28nCCCCCCCCCCCCONCNCCCCCCCFFFClS/rB:s1;w2;s3;s4;d5;s6;d7;d4s8;s2;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;s20;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14ClF3N2OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5775 |
Area: | 589.59 |
Solvation: | -3.16227 |
Coulombic: | -48.0033 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 3 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 422.852 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.48 |
LogP (Chemaxon): | 6.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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