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(2Z)-2-[(5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(3-chlorophenyl)-2-cyanoacetamide

Formula:C29H16N4O5Cl2S Mutagenic:high Tumorigenic:high Reproductive Effective:high (2Z)-2-[(5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(3-chlorophenyl)-2-cyanoacetamide is not a drug-like molecule.
MolName(2Z)-2-[(5E)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(3-chlorophenyl)-2-cyanoacetamide
MolecularFormulaC29H16N4O5Cl2S
SmilesN#C/C(/C(Nc1cc(Cl)ccc1)=O)=C(\N(C1=O)c2ccccc2)/S/C1=C/c1ccc(-c(cc2)cc(Cl)c2[N+]([O-])=O)o1
InChIInChI=1S/C29H16Cl2N4O5S/c30-18-5-4-6-19(14-18)33-27(36)22(16-32)29-34(20-7-2-1-3-8-20)28(37)26(41-29)15-21-10-12-25(40-21)17-9-11-24(35(38)39)23(31)13-17/h1-15H,(H,33,36)
InChIKBFQTVECASCGQTM-UHFFFAOYSA-N
TotalMolweight603.441
Molweight603.441
MonoisotopicMass602.021845
CLogP5.9438
CLogS-9.705
H Acceptors9
H Donors1
TotalSurfaceArea427.33
Relative PSA0.27302
PolarSurfaceArea157.46
Druglikeness-3.535
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functionspolar activated DB; twice activated DB; aromatic nitro
Shape Index0.4878
Fragments1
Non HAtoms41
NonCHAtoms12
Electronegative Atoms12
Rotatable Bond6
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms2
Symmetricatoms2
Amides2
AcidicOxygens1
StereoCon

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