2-[(5Z)-5-[[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C17H12N4O7S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is not a drug-like molecule.
| MolName | 2-[(5Z)-5-[[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C17H12N4O7S3 |
| Smiles | [O-][N+](c(cc1)cc(/C=C(/C(N2CC(O)=O)=O)\SC2=S)c1OCC(Nc1nccs1)=O)=O |
| InChI | InChI=1S/C17H12N4O7S3/c22-13(19-16-18-3-4-30-16)8-28-11-2-1-10(21(26)27)5-9(11)6-12-15(25)20(7-14(23)24)17(29)31-12/h1-6H,7-8H2,(H,23,24)(H,18,19,22) |
| InChIK | KTCAMSFCUIHRMT-UHFFFAOYSA-N |
| TotalMolweight | 480.501 |
| Molweight | 480.501 |
| MonoisotopicMass | 479.986811 |
| CLogP | -0.0468 |
| CLogS | -4.398 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 331.68 |
| Relative PSA | 0.55617 |
| PolarSurfaceArea | 240.28 |
| Druglikeness | -5.6578 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(5Z)-5-[[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5Z)-5-[[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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