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Chemical ID: 6120735
Chemical ID:
6120735
Name [?]:
3-(4-bromophenyl)-5-[(2-ethoxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCOc1ccccc1C=C2C(=O)N(C(=S)S2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H14BrNO2S2/c1-2-22-15-6-4-3-5-12(15)11-16-17(21)20(18(23)24-16)14-9-7-13(19)8-10-14/h3-11H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,6,8,5,20,22,19,23,10,9,21,18,4,11,12,15,24,14,13,3,16,17/E:(7,8)(9,10)/rA:24nCCOCCCCCCCCCONCSSCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14BrNO2S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6093 |
Area: | 565.574 |
Solvation: | -2.53003 |
Coulombic: | -28.0248 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 420.345 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.53 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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