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C22H18N6O6S | Cheminformatics

(6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Molecular Formula : C22H18N6O6S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.

MolName : (6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

MolecularFormula : C22H18N6O6S

Smiles : N=C(/C1=C/c2ccc(-c3cc([N+]([O-])=O)ccc3)o2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O

InChI : InChI=1S/C22H18N6O6S/c23-20-16(11-15-4-5-17(34-15)13-2-1-3-14(10-13)28(31)32)21(30)24-22-27(20)25-18(35-22)12-19(29)26-6-8-33-9-7-26/h1-5,10-11,23H,6-9,12H2

InChIK : BVUDOHAXVORKLL-UHFFFAOYSA-N

TotalMolweight : 494.487

Molweight : 494.487

MonoisotopicMass : 494.100854

CLogP : 0.5272

CLogS : -3.198

H Acceptors : 12

H Donors : 1

TotalSurfaceArea : 349.23

Relative PSA : 0.41182

PolarSurfaceArea : 182.68

Druglikeness : 2.277

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.57143

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 13

Electronegative Atoms : 13

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

Request More Details | (6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one


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