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(2Z)-2-cyano-2-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide

Formula:C39H29N5O3S Mutagenic:high Tumorigenic:low Reproductive Effective:high (2Z)-2-cyano-2-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is not a drug-like molecule.
MolName(2Z)-2-cyano-2-[(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
MolecularFormulaC39H29N5O3S
SmilesN#C/C(/C(NCc1ccco1)=O)=C(\N(C1=O)c2ccccc2)/S/C1=C\c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C39H29N5O3S/c40-25-33(37(45)41-26-32-17-10-22-47-32)39-43(30-15-8-3-9-16-30)38(46)36(48-39)23-27-18-20-31(21-19-27)44-35(29-13-6-2-7-14-29)24-34(42-44)28-11-4-1-5-12-28/h1-23,35H,24,26H2,(H,41,45)/t35-/m0/s1
InChIKAYUHMFRIXYTMQP-DHUJRADRSA-N
TotalMolweight647.757
Molweight647.757
MonoisotopicMass647.19911
CLogP7.075
CLogS-8.744
H Acceptors8
H Donors1
TotalSurfaceArea492.37
Relative PSA0.20576
PolarSurfaceArea127.24
Druglikeness2.4087
Mutagenichigh
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functionspolar activated DB; twice activated DB
Shape Index0.45833
Fragments1
Non HAtoms48
NonCHAtoms9
Electronegative Atoms9
StereoCenters1
Rotatable Bond8
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms29
Sp3Atoms4
Symmetricatoms8
Amides2
StereoConracemate

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