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Chemical ID: 5558288
Chemical ID:
5558288
Name [?]:
ethyl 2-[4-bromo-2-[[2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILES [?]:
CCOC(=O)COc1ccc(cc1C=C2C(=O)NC(=Nc3ccc(cc3)F)S2)Br
InChi [?]:
InChI=1/C20H16BrFN2O4S/c1-2-27-18(25)11-28-16-8-3-13(21)9-12(16)10-17-19(26)24-20(29-17)23-15-6-4-14(22)5-7-15/h3-10H,2,11H2,1H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,10,23,25,22,26,9,12,14,6,13,11,24,21,8,15,4,16,19,29,27,20,18,5,17,3,7,28/E:(4,5)(6,7)/rA:29nCCOCOCOCCCCCCCCCONCNCCCCCCFSBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s15s19;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16BrFN2O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0208 |
Area: | 648.435 |
Solvation: | -5.19007 |
Coulombic: | -58.4142 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 479.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.09 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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