Chemical ID: 5558874

c1ccc(cc1)N2C(=O)C(=Cc3cc(c(c(c3)Br)O)Cl)SC2=O
Chemical ID:
5558874
Name [?]:
5-[(3-bromo-5-chloro-4-hydroxy-phenyl)methylene]-3-phenyl-thiazolidine-2,4-dione
SMILES [?]:
c1ccc(cc1)N2C(=O)C(=Cc3cc(c(c(c3)Br)O)Cl)SC2=O
InChi [?]:
InChI=1/C16H9BrClNO3S/c17-11-6-9(7-12(18)14(11)20)8-13-15(21)19(16(22)23-13)10-4-2-1-3-5-10/h1-8,20H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,17,13,11,12,4,16,14,10,15,8,22,18,20,7,19,9,23,21/E:(2,3)(4,5)/rA:23nCCCCCCNCOCCCCCCCCBrOClSCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s14;s10;s7s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H9BrClNO3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.7885
Area:527.433
Solvation:-3.39733
Coulombic:-45.1365
Bond Count [?]
All:25
Single:16
Double:9
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:410.67
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.16
LogP (Chemaxon):4.78

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