MRS2950   Click here for help

GtoPdb Ligand ID: 5809

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 87.57
Molecular weight 450.07
XLogP 5.8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)S(=C)(=C)Nc1onc(c1C)C
Isomeric SMILES O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)S(=C)(=C)Nc1onc(c1C)C
InChI InChI=1S/C20H20Cl2N4O2S/c1-12-13(2)25-28-19(12)26-29(3,4)16-8-5-14(6-9-16)23-20(27)24-15-7-10-17(21)18(22)11-15/h5-11,26H,3-4H2,1-2H3,(H2,23,24,27)
InChI Key ZRNSPTWPSVBOTC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(3,4-dichlorophenyl)-3-[4-[[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-dimethylidene-$l^{6}-sulfanyl]phenyl]urea
Database Links Click here for help
GtoPdb PubChem SID 178102434
PubChem CID 73755158
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