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(2Z)-2-cyano-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide

Formula:C31H22N4O5S Mutagenic:high Tumorigenic:high Reproductive Effective:high (2Z)-2-cyano-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide is not a drug-like molecule.
MolName(2Z)-2-cyano-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
MolecularFormulaC31H22N4O5S
SmilesN#C/C(/C(NCCc1ccccc1)=O)=C(\N(C1=O)c2ccccc2)/S/C1=C/c1ccc(-c(cccc2)c2[N+]([O-])=O)o1
InChIInChI=1S/C31H22N4O5S/c32-20-25(29(36)33-18-17-21-9-3-1-4-10-21)31-34(22-11-5-2-6-12-22)30(37)28(41-31)19-23-15-16-27(40-23)24-13-7-8-14-26(24)35(38)39/h1-16,19H,17-18H2,(H,33,36)
InChIKWKOQCKKNNCMRTL-UHFFFAOYSA-N
TotalMolweight562.605
Molweight562.605
MonoisotopicMass562.131091
CLogP4.8713
CLogS-8.161
H Acceptors9
H Donors1
TotalSurfaceArea424.01
Relative PSA0.27516
PolarSurfaceArea157.46
Druglikeness-3.1054
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functionspolar activated DB; twice activated DB; aromatic nitro
Shape Index0.4878
Fragments1
Non HAtoms41
NonCHAtoms10
Electronegative Atoms10
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms4
Symmetricatoms4
Amides2
AcidicOxygens1
StereoCon

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