2-[3-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
Formula:C22H23N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[3-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid |
| MolecularFormula | C22H23N3O5S |
| Smiles | OC(Cn1c(cccc2)c2c(/C=C(\C(N2CC(N3CCCCCC3)=O)=O)/SC2=O)c1)=O |
| InChI | InChI=1S/C22H23N3O5S/c26-19(23-9-5-1-2-6-10-23)13-25-21(29)18(31-22(25)30)11-15-12-24(14-20(27)28)17-8-4-3-7-16(15)17/h3-4,7-8,11-12H,1-2,5-6,9-10,13-14H2,(H,27,28) |
| InChIK | XEZUEAOOCKGULG-UHFFFAOYSA-N |
| TotalMolweight | 441.507 |
| Molweight | 441.507 |
| MonoisotopicMass | 441.135842 |
| CLogP | 1.7194 |
| CLogS | -3.086 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 320.29 |
| Relative PSA | 0.30198 |
| PolarSurfaceArea | 125.22 |
| Druglikeness | -4.9298 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[3-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid | 2 - 2-[3-[(E)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
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