(5E)-2-(azepan-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one

Formula:C20H19N3O4S Mutagenic:high Tumorigenic:high Reproductive Effective:none (5E)-2-(azepan-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is a drug-like molecule.

MolName	(5E)-2-(azepan-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
MolecularFormula	C20H19N3O4S
Smiles	[O-][N+](c(cccc1)c1-c1ccc(/C=C2/SC(N3CCCCCC3)=NC2=O)o1)=O
InChI	InChI=1S/C20H19N3O4S/c24-19-18(28-20(21-19)22-11-5-1-2-6-12-22)13-14-9-10-17(27-14)15-7-3-4-8-16(15)23(25)26/h3-4,7-10,13H,1-2,5-6,11-12H2
InChIK	JOVWRTLOVOMXLB-UHFFFAOYSA-N
TotalMolweight	397.454
Molweight	397.454
MonoisotopicMass	397.109627
CLogP	3.0493
CLogS	-5.989
H Acceptors	7
TotalSurfaceArea	295.16
Relative PSA	0.30533
PolarSurfaceArea	116.93
Druglikeness	-4.1646
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.53571
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	8
Symmetricatoms	3
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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