基本情報
- 標準SMILES
CC(C)OC(=O)Cn1c(=O)n(C)c(=O)n(-c2cc(N3C(=O)C4CSCCN4C3=O)c(F)cc2Cl)c1=O- InChIKey
QSGMUURAWLBFTL-UHFFFAOYSA-N- 分子式
- C21H21ClFN5O7S
- 平均分子量
- 541.9 g/mol
- 単同位体質量
- 541.0834251
名称と識別子
- 優先名称
- isopropyl 3-{2-chloro-4-fluoro-5-[5,6,8,8a-tetrahydro-1,3-dioxo-1H-imidazo [5,1-c][1,4]-thiazin-2(3H)-yl]phenyl}tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H)-acetate
- IUPAC
- propan-2-yl 2-[3-[2-chloro-5-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazin-2-yl)-4-fluorophenyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
名称と別名
SCHEMBL8873454QSGMUURAWLBFTL-UHFFFAOYSA-Nisopropyl 3-{2-chloro-4-fluoro-5-[5,6,8,8a-tetrahydro-1,3-dioxo-1H-imidazo [5,1-c][1,4]-thiazin-2(3H)-yl]phenyl}tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H)-acetateisopropyl 3-{2-chloro-4-fluoro-5-[5,6,8,8a-tetrahydro-1,3-dioxo-1H-imidazo[5,1-c][1,4-]thiazin-2(3H)-yl]phenyl}tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H)-acetateisopropyl 3-{2-chloro-4-fluoro-5-[5,6,8,8a-tetrahydro-1,3-dioxo-1H-imidazo[5,1-c][1,4]-thiazin-2(3H)-yl]phenyl}tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H)-acetateisopropyl 3-{2-chloro-4-fluoro-5-[5,6,8,8a-tetrahydro-1,3-dioxo-1H-imidazo[5,1-c][1,4]thiazin-2(3H)-yl]phenyl}tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H)-acetate
データベース識別子
- PubChem CID
- 67713947
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 153 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 9
- 回転可能結合数
- 6
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 1,000
関連反応
7 件
化合物ノート
読み込み中…