2-[[(5E)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

Formula:C18H10N3O5BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[[(5E)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is a drug-like molecule.

MolName	2-[[(5E)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
MolecularFormula	C18H10N3O5BrS
Smiles	N#Cc1c(CN(C(/C(/S2)=C\c(cc3[N+]([O-])=O)cc(Br)c3O)=O)C2=O)cccc1
InChI	InChI=1S/C18H10BrN3O5S/c19-13-5-10(6-14(16(13)23)22(26)27)7-15-17(24)21(18(25)28-15)9-12-4-2-1-3-11(12)8-20/h1-7,23H,9H2
InChIK	QBDDGNNXLLTMNG-UHFFFAOYSA-N
TotalMolweight	460.263
Molweight	460.263
MonoisotopicMass	458.952453
CLogP	2.4539
CLogS	-5.881
H Acceptors	8
H Donors	1
TotalSurfaceArea	291.64
Relative PSA	0.35729
PolarSurfaceArea	152.52
Druglikeness	-6.7567
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; limit! methylene-thiazolidine-2,4-dione
Shape Index	0.5
Fragments	1
Non HAtoms	28
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Amides	1
AcidicOxygens	1
StereoCon

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1 - 2-[[(5E)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile | 2 - 2-[[(5E)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

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