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Chemical ID: 5558260
Chemical ID:
5558260
Name [?]:
5-[(3-bromo-4,5-diethoxy-phenyl)methylene]-2-(4-fluorophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(cc(c1OCC)Br)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C20H18BrFN2O3S/c1-3-26-16-10-12(9-15(21)18(16)27-4-2)11-17-19(25)24-20(28-17)23-14-7-5-13(22)6-8-14/h5-11H,3-4H2,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,12,2,11,23,25,22,26,7,5,14,6,24,21,8,4,15,9,16,19,13,27,20,18,17,3,10,28/E:(5,6)(7,8)/rA:28nCCOCCCCCCOCCBrCCCONCNCCCCCCFS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s6;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrFN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0241 |
Area: | 623.793 |
Solvation: | -5.57076 |
Coulombic: | -46.6365 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 465.337 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.46 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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