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C23H19N5O3S2 | Cheminformatics
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(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one

Molecular Formula : C23H19N5O3S2 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one is a drug-like molecule.

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

MolecularFormula : C23H19N5O3S2

Smiles : [O-][N+](c(cc(/C=C/C(c(cc1)ccc1NC1=NCCCS1)=O)cc1)c1Sc1ncccn1)=O

InChI : InChI=1S/C23H19N5O3S2/c29-20(17-5-7-18(8-6-17)27-23-26-13-2-14-32-23)9-3-16-4-10-21(19(15-16)28(30)31)33-22-24-11-1-12-25-22/h1,3-12,15H,2,13-14H2,(H,26,27)

InChIK : KOVCFVXVXIMGIL-UHFFFAOYSA-N

TotalMolweight : 477.568

Molweight : 477.568

MonoisotopicMass : 477.09293

CLogP : 3.0166

CLogS : -6.405

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 355.41

Relative PSA : 0.34706

PolarSurfaceArea : 163.66

Druglikeness : -2.7852

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.63636

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 6

Symmetricatoms : 4

Aromatic Nitrogens : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
2 - (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
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Request More Details | (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one


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