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Chemical ID: 4186277
Chemical ID:
4186277
Name [?]:
3-(3-fluorophenyl)-5-[(3-hydroxy-4-methoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1O)C=C2C(=O)N(C(=S)S2)c3cccc(c3)F
InChi [?]:
InChI=1/C17H12FNO3S2/c1-22-14-6-5-10(7-13(14)20)8-15-16(21)19(17(23)24-15)12-4-2-3-11(18)9-12/h2-9,20H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,19,5,4,7,10,23,6,22,18,8,3,11,12,15,24,14,9,13,2,16,17/rA:24nCOCCCCCCOCCCONCSSCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12FNO3S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.35487 |
Area: | 529.799 |
Solvation: | -4.8901 |
Coulombic: | -45.8315 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 361.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.06 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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