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Chemical ID: 5561203
Chemical ID:
5561203
Name [?]:
ethyl 2-[2-bromo-4-[[2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILES [?]:
CCOC(=O)COc1ccc(cc1Br)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
InChi [?]:
InChI=1/C20H16BrFN2O4S/c1-2-27-18(25)11-28-16-8-3-12(9-15(16)21)10-17-19(26)24-20(29-17)23-14-6-4-13(22)5-7-14/h3-10H,2,11H2,1H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,10,24,26,23,27,9,12,15,6,11,25,22,13,8,16,4,17,20,14,28,21,19,5,18,3,7,29/E:(4,5)(6,7)/rA:29nCCOCOCOCCCCCCBrCCCONCNCCCCCCFS/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s11;w15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s25;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16BrFN2O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6483 |
Area: | 649.128 |
Solvation: | -5.57991 |
Coulombic: | -58.1916 |
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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