Menu

[4-[(Z)-[5-imino-7-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-chlorobenzoate

Formula:C25H20N5O4ClS Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(Z)-[5-imino-7-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.
MolName[4-[(Z)-[5-imino-7-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-chlorobenzoate
MolecularFormulaC25H20N5O4ClS
SmilesN=C(/C1=C/c(cc2)ccc2OC(c(cc2)ccc2Cl)=O)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O
InChIInChI=1S/C25H20ClN5O4S/c26-17-7-5-16(6-8-17)24(34)35-18-9-3-15(4-10-18)13-19-22(27)31-25(28-23(19)33)36-20(29-31)14-21(32)30-11-1-2-12-30/h3-10,13,27H,1-2,11-12,14H2
InChIKQXZXTTTXPUXCNG-UHFFFAOYSA-N
TotalMolweight521.984
Molweight521.984
MonoisotopicMass521.092452
CLogP2.786
CLogS-4.103
H Acceptors9
H Donors1
TotalSurfaceArea369.04
Relative PSA0.30438
PolarSurfaceArea140.79
Druglikeness7.238
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.61111
Fragments1
Non HAtoms36
NonCHAtoms11
Electronegative Atoms11
Rotatable Bond6
Rings Closures5
Small Rings5
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms7
Symmetricatoms6
Amides1
BasicNitrogens1
StereoCon

Request More Details | [4-[(Z)-[5-imino-7-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-chlorobenzoate


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