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Chemical ID: 5557282
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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