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C23H19N5O6S | Cheminformatics

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

Molecular Formula : C23H19N5O6S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
3-[5-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.

MolName : 3-[5-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid

MolecularFormula : C23H19N5O6S

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

InChI : InChI=1S/C23H19N5O6S/c24-20-16(11-15-4-5-17(34-15)13-2-1-3-14(10-13)22(31)32)21(30)25-23-28(20)26-18(35-23)12-19(29)27-6-8-33-9-7-27/h1-5,10-11,24H,6-9,12H2,(H,31,32)

InChIK : PQLVJDZPOKPQJK-UHFFFAOYSA-N

TotalMolweight : 493.499

Molweight : 493.499

MonoisotopicMass : 493.105605

CLogP : 0.9339

CLogS : -2.751

H Acceptors : 11

H Donors : 2

TotalSurfaceArea : 349.66

Relative PSA : 0.39907

PolarSurfaceArea : 174.16

Druglikeness : 7.2209

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.57143

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 12

Electronegative Atoms : 12

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


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