[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
Thuốc Gốc
Small Molecule
CTHH: C14H13Br2NO5S2
PTK: 499.195
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H13Br2NO5S2
Phân tử khối
499.195
Monoisotopic mass
496.860189205
InChI
InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1
InChI Key
InChIKey=ABQHPGHMYXJJIV-MRVPVSSYSA-N
IUPAC Name
2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Traditional IUPAC Name
[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILES
[H][C@]1(CC2=C(Br)C(Br)=C(O)C(OCC)=C2)SC(=S)N(CC(O)=O)C1=O
Độ hòa tan
6.71e-03 g/l
logP
3.97
logS
-4.9
pKa (strongest acidic)
2.3
pKa (Strongest Basic)
-4.9
PSA
87.07 Å2
Refractivity
102.06 m3·mol-1
Polarizability
40.06 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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