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Chemical ID: 5561674
Chemical ID:
5561674
Name [?]:
2-(3,5-dimethylphenyl)imino-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylene]thiazolidin-4-one
SMILES [?]:
Cc1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4ccc(cc4)F)S2)C
InChi [?]:
InChI=1/C25H21FN2O2S/c1-16-11-17(2)13-21(12-16)27-25-28-24(29)23(31-25)14-18-5-9-22(10-6-18)30-15-19-3-7-20(26)8-4-19/h3-14H,15H2,1-2H3,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,31,24,28,16,20,25,27,17,19,3,7,5,14,22,2,4,15,23,26,6,18,13,11,9,29,8,10,12,21,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/rA:31nCCCCCCCNCNCOCCCCCCCCOCCCCCCCFSC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s26;s9s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21FN2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5023 |
Area: | 669.045 |
Solvation: | -4.22384 |
Coulombic: | -41.7196 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 432.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.75 |
LogP (Chemaxon): | 6.95 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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