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Chemical ID: 4593903
Chemical ID:
4593903
Name [?]:
2-[4-oxo-2-thioxo-5-[[5-[3-(trifluoromethyl)phenyl]-2-furyl]methylene]thiazolidin-3-yl]acetic acid
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)c2ccc(o2)C=C3C(=O)N(C(=S)S3)CC(=O)O
InChi [?]:
InChI=1/C17H10F3NO4S2/c18-17(19,20)10-3-1-2-9(6-10)12-5-4-11(25-12)7-13-15(24)21(8-14(22)23)16(26)27-13/h1-7H,8H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,12,4,16,24,3,5,14,11,17,25,18,21,7,8,9,10,20,26,27,19,15,22,23/E:(18,19,20)(22,23)/rA:27nCCCCCCCFFFCCCCOCCCONCSSCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;d11;s12;d13;s11s14;s14;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10F3NO4S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95612 |
Area: | 546.873 |
Solvation: | -4.71571 |
Coulombic: | -69.6036 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.393 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.79 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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