NC00075159   Click here for help

GtoPdb Ligand ID: 7664

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 118.24
Molecular weight 336.06
XLogP 1.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(N1C(=S)SC(=Cc2ccc(cc2)N(C)C)C1=O)C(=O)O
Isomeric SMILES CC(N1C(=S)S/C(=C\c2ccc(cc2)N(C)C)/C1=O)C(=O)O
InChI InChI=1S/C15H16N2O3S2/c1-9(14(19)20)17-13(18)12(22-15(17)21)8-10-4-6-11(7-5-10)16(2)3/h4-9H,1-3H3,(H,19,20)/b12-8-
InChI Key XGTGMKYGVNHPTC-WQLSENKSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[5-[(4-dimethylaminophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Database Links Click here for help
GtoPdb PubChem SID 223365999
PubChem CID 5337173
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