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C14H12N2O3S | Cheminformatics
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(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

Molecular Formula : C14H12N2O3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is a drug-like molecule.

MolName : (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

MolecularFormula : C14H12N2O3S

Smiles : O=C(/C(/S1)=C\c(cc2)cc3c2OCO3)N2C1=NCCC2

InChI : InChI=1S/C14H12N2O3S/c17-13-12(20-14-15-4-1-5-16(13)14)7-9-2-3-10-11(6-9)19-8-18-10/h2-3,6-7H,1,4-5,8H2

InChIK : BUSMPEGMXHJTDS-UHFFFAOYSA-N

TotalMolweight : 288.326

Molweight : 288.326

MonoisotopicMass : 288.056863

CLogP : 2.1764

CLogS : -3.97

H Acceptors : 5

TotalSurfaceArea : 201.02

Relative PSA : 0.32629

PolarSurfaceArea : 76.43

Druglikeness : 5.1748

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.55

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 1

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Amides : 1

StereoCon :

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1 - (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
2 - (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
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