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Chemical ID: 6454674
Chemical ID:
6454674
Name [?]:
5-[(4-allyloxy-3-chloro-5-methoxy-phenyl)methylene]-2-(4-bromophenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1cc(cc(c1OCC=C)Cl)C=C2C(=O)NC(=Nc3ccc(cc3)Br)S2
InChi [?]:
InChI=1/C20H16BrClN2O3S/c1-3-8-27-18-15(22)9-12(10-16(18)26-2)11-17-19(25)24-20(28-17)23-14-6-4-13(21)5-7-14/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:12,1,11,23,25,22,26,10,6,4,14,5,24,21,7,3,15,8,16,19,27,13,20,18,17,2,9,28/E:(4,5)(6,7)/rA:28nCOCCCCCCOCCCClCCCONCNCCCCCCBrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s7;s5;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16BrClN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2411 |
Area: | 642.843 |
Solvation: | -4.83002 |
Coulombic: | -45.5254 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 479.775 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.69 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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