Chemical ID: 4376968

COc1ccc(cc1Br)C=C2C(=O)N(C(=O)S2)c3cccc(c3)Cl
Chemical ID:
4376968
Name [?]:
5-[(3-bromo-4-methoxy-phenyl)methylene]-3-(3-chlorophenyl)-thiazolidine-2,4-dione
SMILES [?]:
COc1ccc(cc1Br)C=C2C(=O)N(C(=O)S2)c3cccc(c3)Cl
InChi [?]:
InChI=1/C17H11BrClNO3S/c1-23-14-6-5-10(7-13(14)18)8-15-16(21)20(17(22)24-15)12-4-2-3-11(19)9-12/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,19,5,4,7,10,23,6,22,18,8,3,11,12,15,9,24,14,13,16,2,17/rA:24nCOCCCCCCBrCCCONCOSCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H11BrClNO3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.1639
Area:554.907
Solvation:-3.70881
Coulombic:-36.2435
Bond Count [?]
All:26
Single:17
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:424.697
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.48
LogP (Chemaxon):4.81

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