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Chemical ID: 4414674
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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