-
5-[4-(2-amino-6-fluoro-1,3-benzothiazol-4-yl)phenyl]imidazolidine-2,4-dione
-
ChemBase ID:
360228
-
Molecular Formular:
C16H11FN4O2S
-
Molecular Mass:
342.3475432
-
Monoisotopic Mass:
342.05867483
-
SMILES and InChIs
SMILES:
N1C(=O)C(NC1=O)c1ccc(c2c3nc(sc3cc(c2)F)N)cc1
Canonical SMILES:
O=C1NC(=O)C(N1)c1ccc(cc1)c1cc(F)cc2c1nc(s2)N
InChI:
InChI=1S/C16H11FN4O2S/c17-9-5-10(13-11(6-9)24-15(18)19-13)7-1-3-8(4-2-7)12-14(22)21-16(23)20-12/h1-6,12H,(H2,18,19)(H2,20,21,22,23)
InChIKey:
LRSFXAQWVGMLIE-UHFFFAOYSA-N
-
Cite this record
CBID:360228 http://www.chembase.cn/molecule-360228.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-[4-(2-amino-6-fluoro-1,3-benzothiazol-4-yl)phenyl]imidazolidine-2,4-dione
|
|
|
IUPAC Traditional name
|
5-[4-(2-amino-6-fluoro-1,3-benzothiazol-4-yl)phenyl]imidazolidine-2,4-dione
|
|
|
Synonyms
|
5-[4-(2-amino-6-fluoro-1,3-benzothiazol-4-yl)phenyl]imidazolidine-2,4-dione
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.303425
|
H Acceptors
|
4
|
H Donor
|
3
|
LogD (pH = 5.5)
|
2.247244
|
LogD (pH = 7.4)
|
2.2660406
|
Log P
|
2.2716863
|
Molar Refractivity
|
86.001 cm3
|
Polarizability
|
34.573254 Å3
|
Polar Surface Area
|
97.11 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
3
|
Log P
|
1.91
|
LOG S
|
-3.33
|
Polar Surface Area
|
97.11 Å2
|
Rotatable Bonds
|
2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent