(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
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 |
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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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