2-[3-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
Formula:C21H21N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[3-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid |
| MolecularFormula | C21H21N3O5S |
| Smiles | OC(Cn1c(cccc2)c2c(/C=C(/C(N2CC(N3CCCCC3)=O)=O)\SC2=O)c1)=O |
| InChI | InChI=1S/C21H21N3O5S/c25-18(22-8-4-1-5-9-22)12-24-20(28)17(30-21(24)29)10-14-11-23(13-19(26)27)16-7-3-2-6-15(14)16/h2-3,6-7,10-11H,1,4-5,8-9,12-13H2,(H,26,27) |
| InChIK | CDIABZLRLQLBSN-UHFFFAOYSA-N |
| TotalMolweight | 427.48 |
| Molweight | 427.48 |
| MonoisotopicMass | 427.120192 |
| CLogP | 1.3774 |
| CLogS | -2.816 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 306.53 |
| Relative PSA | 0.31553 |
| PolarSurfaceArea | 125.22 |
| Druglikeness | -2.4442 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[3-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid | 2 - 2-[3-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
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