(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE
Thuốc Gốc
Small Molecule
CTHH: C17H12N2O4S2
PTK: 372.418
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
372.418
Monoisotopic mass
372.023848262
InChI
InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-
InChI Key
InChIKey=ZTWBCEZQPRYIGY-ZROIWOOFSA-N
IUPAC Name
(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Traditional IUPAC Name
(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILES
OC1=C(\C=C2/SC(=S)N(CC3=CC=CC=C3)C2=O)C=CC=C1[N+]([O-])=O
Độ hòa tan
3.03e-03 g/l
logP
4.32
logS
-5.1
pKa (strongest acidic)
6.1
pKa (Strongest Basic)
-4.2
PSA
86.36 Å2
Refractivity
103.03 m3·mol-1
Polarizability
36.63 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
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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