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Chemical ID: 5558874
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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