(E)-3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid

Formula:C25H18N4O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid is a drug-like molecule.

MolName	(E)-3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid
MolecularFormula	C25H18N4O2S
Smiles	OC(C/C(/c1nc(cccc2)c2s1)=C\c1cn(-c2ccccc2)nc1-c1cnccc1)=O
InChI	InChI=1S/C25H18N4O2S/c30-23(31)14-18(25-27-21-10-4-5-11-22(21)32-25)13-19-16-29(20-8-2-1-3-9-20)28-24(19)17-7-6-12-26-15-17/h1-13,15-16H,14H2,(H,30,31)
InChIK	ZSRKARWLJMJBMM-UHFFFAOYSA-N
TotalMolweight	438.51
Molweight	438.51
MonoisotopicMass	438.115046
CLogP	3.1904
CLogS	-4.208
H Acceptors	6
H Donors	1
TotalSurfaceArea	331.13
Relative PSA	0.26056
PolarSurfaceArea	109.14
Druglikeness	3.9386
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.4375
Fragments	1
Non HAtoms	32
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	26
Sp3Atoms	2
Symmetricatoms	2
Aromatic Nitrogens	4
AcidicOxygens	1
StereoCon

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