Chemical ID: 5557282

Cc1cc(cc(c1)N=C2NC(=O)C(=Cc3cc(c(c(c3)Br)OCC=C)OC)S2)C
Chemical ID:
5557282
Name [?]:
5-[(4-allyloxy-3-bromo-5-methoxy-phenyl)methylene]-2-(3,5-dimethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
Cc1cc(cc(c1)N=C2NC(=O)C(=Cc3cc(c(c(c3)Br)OCC=C)OC)S2)C
InChi [?]:
InChI=1/C22H21BrN2O3S/c1-5-6-28-20-17(23)10-15(11-18(20)27-4)12-19-21(26)25-22(29-19)24-16-8-13(2)7-14(3)9-16/h5,7-12H,1,6H2,2-4H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:25,1,29,27,24,23,3,7,5,20,16,14,2,4,15,6,19,17,13,18,11,9,21,8,10,12,26,22,28/E:(2,3)(8,9)(13,14)/rA:29nCCCCCCCNCNCOCCCCCCCCBrOCCCOCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s18;s22;s23;d24;s17;s26;s9s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21BrN2O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.7882
Area:657.024
Solvation:-4.63736
Coulombic:-45.3315
Bond Count [?]
All:31
Single:21
Double:10
Rotors:6
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:473.384
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.94
LogP (Chemaxon):6.31

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Descriptor Annotations

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