Chemical ID: 6844885

c1ccc(c(c1)C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)[O-])F
Chemical ID:
6844885
Name [?]:
3-[5-[(2-fluorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)[O-])F
InChi [?]:
InChI=1/C17H10FNO3S2/c18-13-7-2-1-4-10(13)9-14-15(20)19(17(23)24-14)12-6-3-5-11(8-12)16(21)22/h1-9H,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,17,6,18,16,3,20,7,5,19,15,4,8,9,21,12,24,11,10,22,23,13,14/E:(21,22)/rA:24nCCCCCCCCCONCSSCCCCCCCOO-F/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;d21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H9FNO3S2-
All Atoms:33
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-31.1298
Area:527.522
Solvation:-44.3179
Coulombic:-24.1911
Bond Count [?]
All:26
Single:16
Double:10
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:358.389
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.69
LogP (Chemaxon):4.14

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Descriptor Annotations

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