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prop-2-enyl (2E,5S)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Formula:C28H21N3O6S Mutagenic:high Tumorigenic:high Reproductive Effective:none prop-2-enyl (2E,5S)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is not a drug-like molecule.
MolNameprop-2-enyl (2E,5S)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
MolecularFormulaC28H21N3O6S
SmilesCC(N=C(N([C@H]1c2ccccc2)C2=O)S/C2=C/c2ccc(-c3cc([N+]([O-])=O)ccc3)o2)=C1C(OCC=C)=O
InChIInChI=1S/C28H21N3O6S/c1-3-14-36-27(33)24-17(2)29-28-30(25(24)18-8-5-4-6-9-18)26(32)23(38-28)16-21-12-13-22(37-21)19-10-7-11-20(15-19)31(34)35/h3-13,15-16,25H,1,14H2,2H3/t25-/m1/s1
InChIKVSVHGWNUVPTGBH-RUZDIDTESA-N
TotalMolweight527.556
Molweight527.556
MonoisotopicMass527.115107
CLogP4.2671
CLogS-6.989
H Acceptors9
TotalSurfaceArea386.09
Relative PSA0.29309
PolarSurfaceArea143.23
Druglikeness-8.4771
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functionsaromatic nitro
Shape Index0.5
Fragments1
Non HAtoms38
NonCHAtoms10
Electronegative Atoms10
StereoCenters1
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms6
Symmetricatoms2
Amides1
AcidicOxygens1
StereoConthis enantiomer

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