3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-I
Thuốc Gốc
Small Molecule
CTHH: C20H15N3O4S
PTK: 393.416
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
393.416
Monoisotopic mass
393.078326673
InChI
InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-
InChI Key
InChIKey=FTQYGMLRLRXBPT-IDUWFGFVSA-N
IUPAC Name
5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2$l^{6}-benzothiophene-2,2-dione
Traditional IUPAC Name
5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2$l^{6}-benzothiophene-2,2-dione
SMILES
O=C1NC2=CC=C(C=C2\C1=C\NC1=CC2=C(CS(=O)(=O)C2)C=C1)C1=CN=CO1
Độ hòa tan
1.23e-01 g/l
logP
0.52
logS
-3.5
pKa (strongest acidic)
10.93
pKa (Strongest Basic)
0.78
PSA
101.3 Å2
Refractivity
107.13 m3·mol-1
Polarizability
40.53 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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