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C19H16N3O3ClS | Cheminformatics
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(E)-3-(4-chloro-3-nitrophenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one

Molecular Formula : C19H16N3O3ClS | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
(E)-3-(4-chloro-3-nitrophenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-(4-chloro-3-nitrophenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one

MolecularFormula : C19H16N3O3ClS

Smiles : [O-][N+](c(cc(/C=C/C(c(cc1)ccc1NC1=NCCCS1)=O)cc1)c1Cl)=O

InChI : InChI=1S/C19H16ClN3O3S/c20-16-8-2-13(12-17(16)23(25)26)3-9-18(24)14-4-6-15(7-5-14)22-19-21-10-1-11-27-19/h2-9,12H,1,10-11H2,(H,21,22)

InChIK : YOMZFJHNCYVJSB-UHFFFAOYSA-N

TotalMolweight : 401.873

Molweight : 401.873

MonoisotopicMass : 401.060089

CLogP : 3.1226

CLogS : -6.59

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 296.06

Relative PSA : 0.28346

PolarSurfaceArea : 112.58

Druglikeness : -2.7082

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.62963

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

Symmetricatoms : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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1 - (E)-3-(4-chloro-3-nitrophenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one
2 - (E)-3-(4-chloro-3-nitrophenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one
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