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Chemical ID: 7140774
Chemical ID:
7140774
Name [?]:
5-[(5-bromo-2-furyl)methylene]-2-(o-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccccc1N=C2NC(=O)C(=Cc3ccc(o3)Br)S2
InChi [?]:
InChI=1/C15H11BrN2O2S/c1-9-4-2-3-5-11(9)17-15-18-14(19)12(21-15)8-10-6-7-13(16)20-10/h2-8H,1H3,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,16,17,14,2,15,7,13,18,11,9,20,8,10,12,19,21/rA:21nCCCCCCCNCNCOCCCCCCOBrS/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s18;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11BrN2O2S |
All Atoms: | 32 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.00091 |
Area: | 489.271 |
Solvation: | -3.23086 |
Coulombic: | -34.5017 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 363.23 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.83 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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