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Chemical ID: 7199858
Chemical ID:
7199858
Name [?]:
5-[(4-bromophenyl)methyl]-2-[(2-methyl-1H-pyridin-6-yl)imino]thiazolidin-4-one
SMILES [?]:
Cc1cccc([nH+]1)N=C2NC(=O)C(S2)Cc3ccc(cc3)Br
InChi [?]:
InChI=1/C16H14BrN3OS/c1-10-3-2-4-14(18-10)19-16-20-15(21)13(22-16)9-11-5-7-12(17)8-6-11/h2-8,13H,9H2,1H3,(H,18,19,20,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,4,3,5,17,21,18,20,15,2,16,19,13,6,11,9,22,7,8,10,12,14/E:(5,6)(7,8)/rA:22cCCCCCCN+NCNCOCSCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;s9s13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15BrN3OS+ |
All Atoms: | 37 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.3521 |
Area: | 527.166 |
Solvation: | -32.5313 |
Coulombic: | -21.1324 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 377.28 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.28 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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