Chemical ID: 7199858

Cc1cccc([nH+]1)N=C2NC(=O)C(S2)Cc3ccc(cc3)Br
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

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