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Chemical ID: 6463695
Chemical ID:
6463695
Name [?]:
5-[(4-diethylaminophenyl)methylene]-3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCN(CC)c1ccc(cc1)C=C2C(=O)N(C(=Nc3ccc(cc3)F)S2)c4ccc(cc4)F
InChi [?]:
InChI=1/C26H23F2N3OS/c1-3-30(4-2)22-13-5-18(6-14-22)17-24-25(32)31(23-15-9-20(28)10-16-23)26(33-24)29-21-11-7-19(27)8-12-21/h5-17H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,8,10,21,23,29,31,20,24,7,11,28,32,12,9,22,30,19,6,27,13,14,17,25,33,18,3,16,15,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:33nCCNCCCCCCCCCCCONCNCCCCCCFSCCCCCCF/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s13s17;s16;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23F2N3OS |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9458 |
Area: | 623.98 |
Solvation: | -4.65368 |
Coulombic: | -38.3429 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 463.543 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.18 |
LogP (Chemaxon): | 7.51 |
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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Chemical Mix | Source | External ID | Descriptor | Value |
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