3-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Formula:C21H15N4O4ClS Mutagenic:high Tumorigenic:high Reproductive Effective:high 3-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.

MolName	3-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
MolecularFormula	C21H15N4O4ClS
Smiles	[O-][N+](c(cc1)cc(Cl)c1-c1ccc(/C=N\N(C=Nc2c3c(CCCC4)c4s2)C3=O)o1)=O
InChI	InChI=1S/C21H15ClN4O4S/c22-16-9-12(26(28)29)5-7-14(16)17-8-6-13(30-17)10-24-25-11-23-20-19(21(25)27)15-3-1-2-4-18(15)31-20/h5-11H,1-4H2
InChIK	UBRDYGLGHCCJIW-UHFFFAOYSA-N
TotalMolweight	454.893
Molweight	454.893
MonoisotopicMass	454.050253
CLogP	4.3083
CLogS	-7.707
H Acceptors	8
TotalSurfaceArea	323.11
Relative PSA	0.32342
PolarSurfaceArea	132.23
Druglikeness	-1.6419
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.58065
Fragments	1
Non HAtoms	31
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	5
AcidicOxygens	1
StereoCon

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1 - 3-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

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