2-[[(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

Formula:C22H15N3O3S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[[(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is a drug-like molecule.

MolName	2-[[(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
MolecularFormula	C22H15N3O3S
Smiles	N#Cc1c(CN(C(/C(/S2)=C\c3cccn3-c(cc3)ccc3O)=O)C2=O)cccc1
InChI	InChI=1S/C22H15N3O3S/c23-13-15-4-1-2-5-16(15)14-25-21(27)20(29-22(25)28)12-18-6-3-11-24(18)17-7-9-19(26)10-8-17/h1-12,26H,14H2
InChIK	FEFYBZBZLUVYIV-UHFFFAOYSA-N
TotalMolweight	401.445
Molweight	401.445
MonoisotopicMass	401.083412
CLogP	2.8892
CLogS	-6.924
H Acceptors	6
H Donors	1
TotalSurfaceArea	298.3
Relative PSA	0.27037
PolarSurfaceArea	111.63
Druglikeness	0.36597
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	limit! methylene-thiazolidine-2,4-dione
Shape Index	0.55172
Fragments	1
Non HAtoms	29
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	3
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	1
StereoCon

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1 - 2-[[(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile | 2 - 2-[[(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

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