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Chemical ID: 5843304
Chemical ID:
5843304
Name [?]:
5-[(3-bromo-4,5-diethoxy-phenyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(cc(c1OCC)Br)C=C2C(=O)NC(=Nc3ccccc3)S2
InChi [?]:
InChI=1/C20H19BrN2O3S/c1-3-25-16-11-13(10-15(21)18(16)26-4-2)12-17-19(24)23-20(27-17)22-14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,12,2,11,24,23,25,22,26,7,5,14,6,21,8,4,15,9,16,19,13,20,18,17,3,10,27/E:(6,7)(8,9)/rA:27nCCOCCCCCCOCCBrCCCONCNCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s6;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.812 |
Area: | 616.452 |
Solvation: | -4.59931 |
Coulombic: | -44.158 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 447.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.3 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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