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Chemical ID: 5867701
Chemical ID:
5867701
Name [?]:
2-[4-[[2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetonitrile
SMILES [?]:
COc1cc(ccc1OCC#N)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C19H14FN3O3S/c1-25-16-10-12(2-7-15(16)26-9-8-21)11-17-18(24)23-19(27-17)22-14-5-3-13(20)4-6-14/h2-7,10-11H,9H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,6,22,24,21,25,7,11,10,4,13,5,23,20,8,3,14,15,18,26,12,19,17,16,2,9,27/E:(3,4)(5,6)/rA:27nCOCCCCCCOCCNCCCONCNCCCCCCFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14FN3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.89598 |
Area: | 592.899 |
Solvation: | -6.9265 |
Coulombic: | -48.4046 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.397 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.31 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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