Chemical ID: 4414674

CCOc1ccc(c(c1)OCC)C=C2C(=O)N(C(=S)S2)c3ccccc3F
Chemical ID:
4414674
Name [?]:
5-[(2,4-diethoxyphenyl)methylene]-3-(2-fluorophenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCOc1ccc(c(c1)OCC)C=C2C(=O)N(C(=S)S2)c3ccccc3F
InChi [?]:
InChI=1/C20H18FNO3S2/c1-3-24-14-10-9-13(17(12-14)25-4-2)11-18-19(23)22(20(26)27-18)16-8-6-5-7-15(16)21/h5-12H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,24,23,25,22,6,5,13,9,7,4,26,21,8,14,15,18,27,17,16,3,10,19,20/rA:27nCCOCCCCCCOCCCCCONCSSCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s7;w13;s14;d15;s15;s17;d18;s14s18;s17;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18FNO3S2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.8687
Area:602.498
Solvation:-4.19377
Coulombic:-38.6162
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:403.492
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.23
LogP (Chemaxon):4.81

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