Chemical ID: 5561203

CCOC(=O)COc1ccc(cc1Br)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2
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

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Descriptor Annotations

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