Nuclomedone
Basic information
- CAS
75963-52-9- Standard SMILES
O=C1N=C2SCCN2C(=O)C1Cc1ccc(Cl)cc1- InChIKey
QSKVYHYMQQQAFS-UHFFFAOYSA-N- Molecular formula
- C13H11ClN2O2S
- Average molar mass
- 294.76 g/mol
- Monoisotopic mass
- 294.0229765
Overview
structure given in first source
Names & identifiers
- Preferred name
- Nuclomedone
- IUPAC
- 6-[(4-chlorophenyl)methyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione
- English name
- Nuclomedone
- Molecular formula
- C13H11ClN2O2S
- Molecular weight
- 294.76
Names & synonyms
Nuclomedone75963-52-9NuclomedonaNuclomedone [INN]NuclomedonumNuclomedonum [Latin]Nuclomedona [Spanish]TI-31TEI 3096DTXSID2046208TI 31UNII-MR28U787Z2
Show more names
Nuclomedone, 10 mM in DMSO6-[(4-Chlorophenyl)methyl]-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-5,7(6H)-dione5H-Thiazolo[3,2-a]pyrimidine-5,7(6H)-dione, 6-[(4-chlorophenyl)methyl]-2,3-dihydro-
MR28U787Z2NUCLOMEDONE [JAN]DTXCID00262086-p-Chlorobenzyl-5H-2,3,6,7-tetrahydro-5,7-dioxothiazolo(3,2-a)pyrimidine2,3-Dihydro-6-((4-chlorophenyl)methyl)-5H-thiazolo(3,2-a)pyrimidine-5,7(6H)-dioneNuclomedonum (Latin)86017-21-2(+-)-6-(p-Chlorobenzyl)-2,3-dihydro-5H-thiazolo(3,2-a)pyrimidine-5,7(6H)-dione
Database identifiers
- CAS
75963-52-9、86017-21-2- PubChem CID
- 128798
- DTXSID
DTXSID2046208- ChEMBL
CHEMBL2106465- UNII
- MR28U787Z2
- Nikkaji
- J248.033F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 75 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- Boiling point
- 438.7 · 438.7±37.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 9.43 · 9.43±0.20(Predicted)
- FDA UNII
- 28 U787Z2 · MR28U787Z2
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Compound notes
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