4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
Formula:C29H28N3O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is not a drug-like molecule.
| MolName | 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide |
| MolecularFormula | C29H28N3O2ClS |
| Smiles | O=C(c1ccc(/C=C2/Sc(cccc3)c3N(Cc3cccc(Cl)c3)C2=O)cc1)NCCN1CCCC1 |
| InChI | InChI=1S/C29H28ClN3O2S/c30-24-7-5-6-22(18-24)20-33-25-8-1-2-9-26(25)36-27(29(33)35)19-21-10-12-23(13-11-21)28(34)31-14-17-32-15-3-4-16-32/h1-2,5-13,18-19H,3-4,14-17,20H2,(H,31,34) |
| InChIK | YCULYACYOQWLGP-UHFFFAOYSA-N |
| TotalMolweight | 518.079 |
| Molweight | 518.079 |
| MonoisotopicMass | 517.159074 |
| CLogP | 4.569 |
| CLogS | -6.563 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 387.28 |
| Relative PSA | 0.16043 |
| PolarSurfaceArea | 77.95 |
| Druglikeness | 6.087 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide | 2 - 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
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