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Chemical ID: 5808986
Chemical ID:
5808986
Name [?]:
5-[[5-(2,4-dichlorophenyl)-2-furyl]methylene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-thiazolidin-4-one
SMILES [?]:
c1cc(ccc1N2C(=O)C(=Cc3ccc(o3)c4ccc(cc4Cl)Cl)SC2=N)OC(F)(F)F
InChi [?]:
InChI=1/C21H11Cl2F3N2O3S/c22-11-1-7-15(16(23)9-11)17-8-6-14(30-17)10-18-19(29)28(20(27)32-18)12-2-4-13(5-3-12)31-21(24,25)26/h1-10,27H
InChi Info:
AuxInfo=1/0/N:19,1,5,2,4,13,18,14,21,11,20,6,3,12,17,22,15,10,8,26,29,24,23,30,31,32,27,7,9,16,28,25/E:(2,3)(4,5)(24,25,26)/rA:32nCCCCCCNCOCCCCCCOCCCCCCClClSCNOCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s22;s20;s10;s7s25;w26;s3;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H11Cl2F3N2O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6657 |
Area: | 631.376 |
Solvation: | -4.11875 |
Coulombic: | -68.0688 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 499.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.61 |
LogP (Chemaxon): | 6.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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