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Chemical ID: 6468855
Chemical ID:
6468855
Name [?]:
5-[(2-bromo-4,5-dimethoxy-phenyl)methylene]-2-(4-methoxyphenyl)imino-3-methyl-thiazolidin-4-one
SMILES [?]:
CN1C(=O)C(=Cc2cc(c(cc2Br)OC)OC)SC1=Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H19BrN2O4S/c1-23-19(24)18(10-12-9-16(26-3)17(27-4)11-15(12)21)28-20(23)22-13-5-7-14(25-2)8-6-13/h5-11H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,17,15,22,26,23,25,8,6,11,7,21,24,12,9,10,5,3,19,13,20,2,4,27,16,14,18/E:(5,6)(7,8)/rA:28nCNCOCCCCCCCCBrOCOCSCNCCCCCCOC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s12;s10;s14;s9;s16;s5;s2s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.47301 |
Area: | 599.889 |
Solvation: | -6.52422 |
Coulombic: | -44.8046 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 463.346 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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