C26H20N4O8S4 | Cheminformatics
Menu

3-[3-[(5E)-5-[3-[3-(3-carboxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

Formula:C26H20N4O8S4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[3-[(5E)-5-[3-[3-(3-carboxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is not a drug-like molecule.
MolName3-[3-[(5E)-5-[3-[3-(3-carboxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
MolecularFormulaC26H20N4O8S4
SmilesOC(c1cccc(NC(CCN(C(/C(/S2)=C(/C(N3CCC(Nc4cc(C(O)=O)ccc4)=O)=O)\SC3=S)=O)C2=S)=O)c1)=O
InChIInChI=1S/C26H20N4O8S4/c31-17(27-15-5-1-3-13(11-15)23(35)36)7-9-29-21(33)19(41-25(29)39)20-22(34)30(26(40)42-20)10-8-18(32)28-16-6-2-4-14(12-16)24(37)38/h1-6,11-12H,7-10H2,(H,27,31)(H,28,32)(H,35,36)(H,37,38)
InChIKQUJIOJGWBKKDGM-UHFFFAOYSA-N
TotalMolweight644.729
Molweight644.729
MonoisotopicMass644.016396
CLogP0.3914
CLogS-5.638
H Acceptors12
H Donors4
TotalSurfaceArea447.1
Relative PSA0.50423
PolarSurfaceArea288.2
Druglikeness4.6322
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.57143
Fragments1
Non HAtoms42
NonCHAtoms16
Electronegative Atoms16
Rotatable Bond10
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms10
Symmetricatoms21
Amides4
AcidicOxygens2
StereoCon

Request More Details | 3-[3-[(5E)-5-[3-[3-(3-carboxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments