Chemical ID: 4593903

c1cc(cc(c1)C(F)(F)F)c2ccc(o2)C=C3C(=O)N(C(=S)S3)CC(=O)O
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

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Descriptor Annotations

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