Chemical ID: 4307887

COc1ccc(cc1)N2C(=O)C(=Cc3cccc(c3)Br)SC2=O
Chemical ID:
4307887
Name [?]:
5-[(3-bromophenyl)methylene]-3-(4-methoxyphenyl)-thiazolidine-2,4-dione
SMILES [?]:
COc1ccc(cc1)N2C(=O)C(=Cc3cccc(c3)Br)SC2=O
InChi [?]:
InChI=1/C17H12BrNO3S/c1-22-14-7-5-13(6-8-14)19-16(20)15(23-17(19)21)10-11-3-2-4-12(18)9-11/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,5,7,4,8,19,13,14,18,6,3,12,10,22,20,9,11,23,2,21/E:(5,6)(7,8)/rA:23nCOCCCCCCNCOCCCCCCCCBrSCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s12;s9s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12BrNO3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.44751
Area:522.198
Solvation:-3.60744
Coulombic:-35.9203
Bond Count [?]
All:25
Single:16
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:390.252
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.86
LogP (Chemaxon):4.29

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