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(2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide

Formula:C27H21N3O2Cl2S Mutagenic:none Tumorigenic:high Reproductive Effective:high (2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide is not a drug-like molecule.
MolName(2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
MolecularFormulaC27H21N3O2Cl2S
SmilesCc(cc1)ccc1NC(/C(/C#N)=C(/N1c2ccc(C)cc2)\S[C@H](Cc(cc(cc2)Cl)c2Cl)C1=O)=O
InChIInChI=1S/C27H21Cl2N3O2S/c1-16-3-8-20(9-4-16)31-25(33)22(15-30)27-32(21-10-5-17(2)6-11-21)26(34)24(35-27)14-18-13-19(28)7-12-23(18)29/h3-13,24H,14H2,1-2H3,(H,31,33)/t24-/m1/s1
InChIKLGJQQSYKEZBXKG-XMMPIXPASA-N
TotalMolweight522.455
Molweight522.455
MonoisotopicMass521.073151
CLogP6.6149
CLogS-7.974
H Acceptors5
H Donors1
TotalSurfaceArea380.28
Relative PSA0.1897
PolarSurfaceArea98.5
Druglikeness1.2205
Mutagenicnone
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functionspolar activated DB; twice activated DB
Shape Index0.45714
Fragments1
Non HAtoms35
NonCHAtoms8
Electronegative Atoms8
StereoCenters1
Rotatable Bond5
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms5
Symmetricatoms4
Amides2
StereoConthis enantiomer

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