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Chemical ID: 4838788
Chemical ID:
4838788
Name [?]:
5-[(4-ethoxy-3-methoxy-phenyl)methylene]-3-(3-fluorophenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)N(C(=S)S2)c3cccc(c3)F
InChi [?]:
InChI=1/C19H16FNO3S2/c1-3-24-15-8-7-12(9-16(15)23-2)10-17-18(22)21(19(25)26-17)14-6-4-5-13(20)11-14/h4-11H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,22,23,21,6,5,8,12,25,7,24,20,4,9,13,14,17,26,16,15,10,3,18,19/rA:26nCCOCCCCCCOCCCCONCSSCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16FNO3S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.65533 |
Area: | 579.638 |
Solvation: | -5.83562 |
Coulombic: | -36.7234 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.54 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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