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C25H20N5O5ClS | Cheminformatics

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

Molecular Formula : C25H20N5O5ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
[4-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[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-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-chlorobenzoate

MolecularFormula : C25H20N5O5ClS

Smiles : N=C(/C1=C/c(cc2)ccc2OC(c(cc2)ccc2Cl)=O)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O

InChI : InChI=1S/C25H20ClN5O5S/c26-17-5-3-16(4-6-17)24(34)36-18-7-1-15(2-8-18)13-19-22(27)31-25(28-23(19)33)37-20(29-31)14-21(32)30-9-11-35-12-10-30/h1-8,13,27H,9-12,14H2

InChIK : WGZHPMVISNWZFL-UHFFFAOYSA-N

TotalMolweight : 537.983

Molweight : 537.983

MonoisotopicMass : 537.087367

CLogP : 1.964

CLogS : -3.484

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 379.04

Relative PSA : 0.32274

PolarSurfaceArea : 150.02

Druglikeness : 6.5189

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.62162

Fragments : 1

Non HAtoms : 37

NonCHAtoms : 12

Electronegative Atoms : 12

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 6

Amides : 1

BasicNitrogens : 1

StereoCon :

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


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