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Chemical ID: 7433255
Chemical ID:
7433255
Name [?]:
4-[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-thiazolidin-5-yl]aminobenzoic acid
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(SC2=O)Nc3ccc(cc3)C(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C17H11F3N2O4S/c18-17(19,20)10-2-1-3-12(8-10)22-14(23)13(27-16(22)26)21-11-6-4-9(5-7-11)15(24)25/h1-8,13,21H,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,19,16,20,4,18,3,15,5,10,8,21,12,24,25,26,27,14,7,9,22,23,13,11/E:(4,5)(6,7)(18,19,20)(24,25)/rA:27cCCCCCCNCOCSCONCCCCCCCOOCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s7s11;d12;s10;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11F3N2O4S |
All Atoms: | 38 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.59567 |
Area: | 557.313 |
Solvation: | -4.33715 |
Coulombic: | -85.6839 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.37 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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