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(9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline

Formula:C31H23N3O4F4S Mutagenic:none Tumorigenic:none Reproductive Effective:high (9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is not a drug-like molecule.
MolName(9Z)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
MolecularFormulaC31H23N3O4F4S
Smiles[O-][N+](c1cccc(C2=CSC3=NC(/C(/CCC4)=C\c(cc5)ccc5OC(F)F)=C4C(c(cc4)ccc4OC(F)F)N23)c1)=O
InChIInChI=1S/C31H23F4N3O4S/c32-29(33)41-23-11-7-18(8-12-23)15-21-4-2-6-25-27(21)36-31-37(28(25)19-9-13-24(14-10-19)42-30(34)35)26(17-43-31)20-3-1-5-22(16-20)38(39)40/h1,3,5,7-17,28-30H,2,4,6H2/t28-/m0/s1
InChIKYIUGADJIEZPSNK-NDEPHWFRSA-N
TotalMolweight609.599
Molweight609.599
MonoisotopicMass609.134539
CLogP6.4424
CLogS-8.353
H Acceptors7
TotalSurfaceArea423.23
Relative PSA0.19604
PolarSurfaceArea105.18
Druglikeness-8.5156
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.44186
Fragments1
Non HAtoms43
NonCHAtoms12
Electronegative Atoms12
StereoCenters1
Rotatable Bond8
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms10
Symmetricatoms6
BasicNitrogens1
AcidicOxygens1
StereoConracemate

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