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Chemical ID: 4107625
Chemical ID:
4107625
Name [?]:
2-[2-[[2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2)OCC#N
InChi [?]:
InChI=1/C18H12FN3O2S/c19-13-5-7-14(8-6-13)21-18-22-17(23)16(25-18)11-12-3-1-2-4-15(12)24-10-9-20/h1-8,11H,10H2,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,18,15,19,24,23,7,5,17,14,4,8,9,12,20,25,13,11,10,22,21/E:(5,6)(7,8)/rA:25nCCCCCCCCCONCNCCCCCCFSOCCN/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s8s12;s4;s22;s23;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12FN3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.2819 |
Area: | 556.872 |
Solvation: | -4.6399 |
Coulombic: | -42.7596 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 353.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.66 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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