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Chemical ID: 5780596
Chemical ID:
5780596
Name [?]:
4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyleneamino]-3H-thiazol-2-imine
SMILES [?]:
COc1ccc(cc1)C=NN=c2[nH]c(cs2)c3ccc(cc3)F
InChi [?]:
InChI=1/C17H14FN3OS/c1-22-15-8-2-12(3-9-15)10-19-21-17-20-16(11-23-17)13-4-6-14(18)7-5-13/h2-11H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,7,18,22,19,21,4,8,9,15,6,17,20,3,14,12,23,10,13,11,2,16/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCOCCCCCCCNNCNCCSCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;w11;s12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14FN3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.26789 |
Area: | 529.059 |
Solvation: | -3.95859 |
Coulombic: | -28.4196 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.377 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.88 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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