(2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)
Thuốc Gốc
Small Molecule
CTHH: C18H15FN2O4S
PTK: 374.386
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
374.386
Monoisotopic mass
374.073655873
InChI
InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1
InChI Key
InChIKey=RNEACARJKXYVND-MZLJFPOFSA-N
IUPAC Name
(2S)-2-{[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}-2-(4-fluorophenyl)acetic acid
Traditional IUPAC Name
(S)-{[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]amino}(4-fluorophenyl)acetic acid
SMILES
[H][C@@](NC1=NC(=O)\C(S1)=C\C1=CC=C(CC)O1)(C(O)=O)C1=CC=C(F)C=C1
Độ hòa tan
3.49e-02 g/l
logP
3.08
logS
-4
pKa (strongest acidic)
3.88
pKa (Strongest Basic)
-0.59
PSA
91.9 Å2
Refractivity
95.7 m3·mol-1
Polarizability
36.65 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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