Chemical ID: 5558257

COc1c(cc(cc1Br)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2)Cl
Chemical ID:
5558257
Name [?]:
5-[(3-bromo-5-chloro-4-methoxy-phenyl)methylene]-2-(4-fluorophenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1c(cc(cc1Br)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2)Cl
InChi [?]:
InChI=1/C17H11BrClFN2O2S/c1-24-15-12(18)6-9(7-13(15)19)8-14-16(23)22-17(25-14)21-11-4-2-10(20)3-5-11/h2-8H,1H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,19,21,18,22,7,5,10,6,20,17,8,4,11,3,12,15,9,25,23,16,14,13,2,24/E:(2,3)(4,5)/rA:25nCOCCCCCCBrCCCONCNCCCCCCFSCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s11s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H11BrClFN2O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.1242
Area:562.966
Solvation:-3.94998
Coulombic:-40.102
Bond Count [?]
All:27
Single:18
Double:9
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:441.703
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.59
LogP (Chemaxon):5.55

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