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5-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid

Formula:C28H23N3O9S Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is not a drug-like molecule.
MolName5-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
MolecularFormulaC28H23N3O9S
SmilesOC(c1cc(-c2ccc(/C=C(\C(N3CC(Nc(cccc4)c4N4CCOCC4)=O)=O)/SC3=O)o2)cc(C(O)=O)c1)=O
InChIInChI=1S/C28H23N3O9S/c32-24(29-20-3-1-2-4-21(20)30-7-9-39-10-8-30)15-31-25(33)23(41-28(31)38)14-19-5-6-22(40-19)16-11-17(26(34)35)13-18(12-16)27(36)37/h1-6,11-14H,7-10,15H2,(H,29,32)(H,34,35)(H,36,37)
InChIKNAEXRDPJSJFPNP-UHFFFAOYSA-N
TotalMolweight577.569
Molweight577.569
MonoisotopicMass577.115502
CLogP2.1128
CLogS-5.65
H Acceptors12
H Donors3
TotalSurfaceArea409.98
Relative PSA0.36968
PolarSurfaceArea191.99
Druglikeness5.3166
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functionslimit! methylene-thiazolidine-2,4-dione
Shape Index0.5122
Fragments1
Non HAtoms41
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms10
Symmetricatoms7
Amides2
Amines1
Aromatic Amines1
AcidicOxygens2
StereoCon

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