2-[(E)-hydroxyiminomethyl]-N-[(1S)-2-hydroxy-1-[(4S)-4-(3-methoxy-5-oxo-2H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID: 154956308
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| Compound Synonyms | SCHEMBL22149212 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(E)-hydroxyiminomethyl]-N-[(1S)-2-hydroxy-1-[(4S)-4-(3-methoxy-5-oxo-2H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]-1,3-thiazole-4-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C16H17N5O6S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQQNQKXWJMRPHT-YNYXEJBLSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.089 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.038 |
| Compound Name | 2-[(E)-hydroxyiminomethyl]-N-[(1S)-2-hydroxy-1-[(4S)-4-(3-methoxy-5-oxo-2H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]-1,3-thiazole-4-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 439.062 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 439.062 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 439.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1265312068965523 |
| Inchi | InChI=1S/C16H17N5O6S2/c1-27-8-2-13(23)21(4-8)16(25)11-7-29-15(20-11)9(5-22)19-14(24)10-6-28-12(18-10)3-17-26/h2-3,6,9,11,22,26H,4-5,7H2,1H3,(H,19,24)/b17-3+/t9-,11+/m0/s1 |
| Smiles | COC1=CC(=O)N(C1)C(=O)[C@H]2CSC(=N2)[C@H](CO)NC(=O)C3=CSC(=N3)/C=N/O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Brasiliense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nigella Damascena (Plant) Rel Props:Source_db:cmaup_ingredients