(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C17H12ClNO4S2
PTK: 393.864
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
393.864
Monoisotopic mass
392.989626964
InChI
InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9-
InChI Key
InChIKey=YZLFZFALAZYTCI-ZROIWOOFSA-N
IUPAC Name
3-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Traditional IUPAC Name
3-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILES
OC(=O)CCN1C(=S)S\C(=C/C2=CC=C(O2)C2=CC=C(Cl)C=C2)C1=O
Độ hòa tan
1.26e-02 g/l
logP
3.91
logS
-4.5
pKa (strongest acidic)
4.4
pKa (Strongest Basic)
-3.2
PSA
70.75 Å2
Refractivity
102.1 m3·mol-1
Polarizability
39.19 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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