2-[(5Z)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
Molecular Formula : C18H12N2O8S2 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |2-[(5Z)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is a drug-like molecule.
MolName : 2-[(5Z)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid |
MolecularFormula : C18H12N2O8S2 |
Smiles : [O-][N+](c(cc1)ccc1-c1ccc(/C=C(/C(N2C(CC(O)=O)C(O)=O)=O)\SC2=S)o1)=O |
InChI : InChI=1S/C18H12N2O8S2/c21-15(22)8-12(17(24)25)19-16(23)14(30-18(19)29)7-11-5-6-13(28-11)9-1-3-10(4-2-9)20(26)27/h1-7,12H,8H2,(H,21,22)(H,24,25)/t12-/m0/s1 |
InChIK : OYPKGXDMUWXBRC-LBPRGKRZSA-N |
TotalMolweight : 448.431 |
Molweight : 448.431 |
MonoisotopicMass : 448.003508 |
CLogP : 0.0818 |
CLogS : -4.956 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 310.3 |
Relative PSA : 0.51205 |
PolarSurfaceArea : 211.26 |
Druglikeness : -2.0746 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.56667 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 3 |
StereoCon : racemate |