3-[4-[(5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

Formula:C21H19N4O2BrS Mutagenic:high Tumorigenic:high Reproductive Effective:none 3-[4-[(5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is a drug-like molecule.

MolName	3-[4-[(5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
MolecularFormula	C21H19N4O2BrS
Smiles	N#CCCN(CC1)CCN1C(S/C1=C/c2ccc(-c(cccc3)c3Br)o2)=NC1=O
InChI	InChI=1S/C21H19BrN4O2S/c22-17-5-2-1-4-16(17)18-7-6-15(28-18)14-19-20(27)24-21(29-19)26-12-10-25(11-13-26)9-3-8-23/h1-2,4-7,14H,3,9-13H2
InChIK	BACOCMMDCKCWJT-UHFFFAOYSA-N
TotalMolweight	471.378
Molweight	471.378
MonoisotopicMass	470.041207
CLogP	3.4648
CLogS	-5.424
H Acceptors	6
TotalSurfaceArea	322.13
Relative PSA	0.23844
PolarSurfaceArea	98.14
Druglikeness	0.07188
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.65517
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	8
Symmetricatoms	2
Amines	1
AlkylAmines	1
BasicNitrogens	2
StereoCon

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1 - 3-[4-[(5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile | 2 - 3-[4-[(5E)-5-[[5-(2-bromophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

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