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Chemical ID: 5801503
Chemical ID:
5801503
Name [?]:
5-[(3-bromo-4-hydroxy-phenyl)methylene]-2-(m-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1)N=C2NC(=O)C(=Cc3ccc(c(c3)Br)O)S2
InChi [?]:
InChI=1/C17H13BrN2O2S/c1-10-3-2-4-12(7-10)19-17-20-16(22)15(23-17)9-11-5-6-14(21)13(18)8-11/h2-9,21H,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,16,17,7,20,14,2,15,6,19,18,13,11,9,21,8,10,22,12,23/rA:23nCCCCCCCNCNCOCCCCCCCCBrOS/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s18;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrN2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.564 |
Area: | 532.299 |
Solvation: | -2.74345 |
Coulombic: | -45.4627 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 389.267 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.92 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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