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Chemical ID: 5560537
Chemical ID:
5560537
Name [?]:
5-[(3-bromo-4-ethoxy-5-methoxy-phenyl)methylene]-2-(o-tolylimino)thiazolidin-4-one
SMILES [?]:
CCOc1c(cc(cc1Br)C=C2C(=O)NC(=Nc3ccccc3C)S2)OC
InChi [?]:
InChI=1/C20H19BrN2O3S/c1-4-26-18-14(21)9-13(10-16(18)25-3)11-17-19(24)23-20(27-17)22-15-8-6-5-7-12(15)2/h5-11H,4H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,24,27,2,21,20,22,19,8,6,11,23,7,9,18,5,12,4,13,16,10,17,15,14,26,3,25/rA:27nCCOCCCCCCBrCCCONCNCCCCCCCSOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s12s16;s5;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5103 |
Area: | 608.028 |
Solvation: | -4.69039 |
Coulombic: | -43.8637 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 447.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.1 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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