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2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide

Formula:C26H21N4O2F3S2 Mutagenic:high Tumorigenic:none Reproductive Effective:none 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is not a drug-like molecule.
MolName2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
MolecularFormulaC26H21N4O2F3S2
SmilesO=C(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)N/N=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H21F3N4O2S2/c27-26(28,29)17-12-10-16(11-13-17)14-30-32-21(34)15-36-25-31-23-22(19-8-4-5-9-20(19)37-23)24(35)33(25)18-6-2-1-3-7-18/h1-3,6-7,10-14H,4-5,8-9,15H2,(H,32,34)
InChIKWCTXERXUHDIUJI-UHFFFAOYSA-N
TotalMolweight542.605
Molweight542.605
MonoisotopicMass542.1058
CLogP6.2718
CLogS-8.155
H Acceptors6
H Donors1
TotalSurfaceArea382.46
Relative PSA0.26659
PolarSurfaceArea127.67
Druglikeness-4.727
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.51351
Fragments1
Non HAtoms37
NonCHAtoms11
Electronegative Atoms11
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms7
Symmetricatoms6
Amides1
StereoCon

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