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

Formula:C22H19N5O4S Mutagenic:high Tumorigenic:high Reproductive Effective:none (6Z)-2-cyclohexyl-5-imino-6-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.

MolName	(6Z)-2-cyclohexyl-5-imino-6-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
MolecularFormula	C22H19N5O4S
Smiles	N=C(/C1=C/c2ccc(-c(cccc3)c3[N+]([O-])=O)o2)N2N=C(C3CCCCC3)SC2=NC1=O
InChI	InChI=1S/C22H19N5O4S/c23-19-16(12-14-10-11-18(31-14)15-8-4-5-9-17(15)27(29)30)20(28)24-22-26(19)25-21(32-22)13-6-2-1-3-7-13/h4-5,8-13,23H,1-3,6-7H2
InChIK	IKVQBKLILAPQRR-UHFFFAOYSA-N
TotalMolweight	449.49
Molweight	449.49
MonoisotopicMass	449.115775
CLogP	2.504
CLogS	-5.082
H Acceptors	9
H Donors	1
TotalSurfaceArea	323.68
Relative PSA	0.36218
PolarSurfaceArea	153.14
Druglikeness	-4.0967
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.53125
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
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)-2-cyclohexyl-5-imino-6-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-2-cyclohexyl-5-imino-6-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

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