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C22H18N2O9S | Cheminformatics

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

Molecular Formula : C22H18N2O9S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
5-[5-[(Z)-[3-(2-morpholin-4-yl-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.

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

MolecularFormula : C22H18N2O9S

Smiles : OC(c1cc(-c2ccc(/C=C(/C(N3CC(N4CCOCC4)=O)=O)\SC3=O)o2)cc(C(O)=O)c1)=O

InChI : InChI=1S/C22H18N2O9S/c25-18(23-3-5-32-6-4-23)11-24-19(26)17(34-22(24)31)10-15-1-2-16(33-15)12-7-13(20(27)28)9-14(8-12)21(29)30/h1-2,7-10H,3-6,11H2,(H,27,28)(H,29,30)

InChIK : PYQRCIBIGBDBFI-UHFFFAOYSA-N

TotalMolweight : 486.456

Molweight : 486.456

MonoisotopicMass : 486.073303

CLogP : 0.9706

CLogS : -3.745

H Acceptors : 11

H Donors : 2

TotalSurfaceArea : 338.76

Relative PSA : 0.41357

PolarSurfaceArea : 179.96

Druglikeness : 5.103

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions : limit! methylene-thiazolidine-2,4-dione

Shape Index : 0.52941

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 12

Electronegative Atoms : 12

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 9

Symmetricatoms : 7

Amides : 2

AcidicOxygens : 2

StereoCon :

Request More Details | 5-[5-[(Z)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid


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