(6Z)-6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Formula:C22H18N5O4BrS Mutagenic:high Tumorigenic:high Reproductive Effective:none (6Z)-6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.

MolName	(6Z)-6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
MolecularFormula	C22H18N5O4BrS
Smiles	N=C(/C1=C/c2ccc(-c(ccc([N+]([O-])=O)c3)c3Br)o2)N2N=C(C3CCCCC3)SC2=NC1=O
InChI	InChI=1S/C22H18BrN5O4S/c23-17-10-13(28(30)31)6-8-15(17)18-9-7-14(32-18)11-16-19(24)27-22(25-20(16)29)33-21(26-27)12-4-2-1-3-5-12/h6-12,24H,1-5H2
InChIK	ZHUFWJOAKNSJCM-UHFFFAOYSA-N
TotalMolweight	528.386
Molweight	528.386
MonoisotopicMass	527.026286
CLogP	3.2292
CLogS	-5.916
H Acceptors	9
H Donors	1
TotalSurfaceArea	342.31
Relative PSA	0.34247
PolarSurfaceArea	153.14
Druglikeness	-5.8867
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.57576
Fragments	1
Non HAtoms	33
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	8
Symmetricatoms	2
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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1 - (6Z)-6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

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