(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

Formula:C24H13N4O2BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
MolecularFormula	C24H13N4O2BrS
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Oc(cc1)ccc1Br
InChI	InChI=1S/C24H13BrN4O2S/c25-16-8-10-17(11-9-16)31-22-18(24(30)29-12-4-3-7-21(29)28-22)13-15(14-26)23-27-19-5-1-2-6-20(19)32-23/h1-13H
InChIK	ZZAZSURPUQVJDO-UHFFFAOYSA-N
TotalMolweight	501.363
Molweight	501.363
MonoisotopicMass	499.994257
CLogP	3.9244
CLogS	-6.506
H Acceptors	6
TotalSurfaceArea	337.31
Relative PSA	0.24603
PolarSurfaceArea	106.82
Druglikeness	-1.9259
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB
Shape Index	0.46875
Fragments	1
Non HAtoms	32
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	1
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	1
BasicNitrogens	1
StereoCon

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1 - (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

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