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Chemical ID: 5843303
Chemical ID:
5843303
Name [?]:
5-[(3-bromo-4-ethoxy-5-methoxy-phenyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCOc1c(cc(cc1Br)C=C2C(=O)NC(=Nc3ccccc3)S2)OC
InChi [?]:
InChI=1/C19H17BrN2O3S/c1-3-25-17-14(20)9-12(10-15(17)24-2)11-16-18(23)22-19(26-16)21-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,2,21,20,22,19,23,8,6,11,7,18,9,5,12,4,13,16,10,17,15,14,25,3,24/E:(5,6)(7,8)/rA:26nCCOCCCCCCBrCCCONCNCCCCCCSOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s12s16;s5;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrN2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96679 |
Area: | 587.977 |
Solvation: | -4.73263 |
Coulombic: | -43.8973 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 433.32 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.87 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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