(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)pent-4-enoic acid

Formula:C22H16N4O4S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (Z)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)pent-4-enoic acid is a drug-like molecule.

MolName	(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)pent-4-enoic acid
MolecularFormula	C22H16N4O4S2
Smiles	[O-][N+](c(cc(/C=C(/CCC(O)=O)\c1nc(cccc2)c2s1)cc1)c1Sc1ncccn1)=O
InChI	InChI=1S/C22H16N4O4S2/c27-20(28)9-7-15(21-25-16-4-1-2-5-18(16)31-21)12-14-6-8-19(17(13-14)26(29)30)32-22-23-10-3-11-24-22/h1-6,8,10-13H,7,9H2,(H,27,28)
InChIK	NGGZCKMYPFQIAA-UHFFFAOYSA-N
TotalMolweight	464.525
Molweight	464.525
MonoisotopicMass	464.061296
CLogP	3.3051
CLogS	-4.771
H Acceptors	8
H Donors	1
TotalSurfaceArea	337.09
Relative PSA	0.3777
PolarSurfaceArea	175.33
Druglikeness	-4.4901
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	21
Sp3Atoms	5
Symmetricatoms	2
Aromatic Nitrogens	3
AcidicOxygens	2
StereoCon

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