{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
Thuốc Gốc
Small Molecule
CTHH: C14H10ClN3O4S
PTK: 351.765
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
351.765
Monoisotopic mass
351.00805422
InChI
InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)
InChI Key
InChIKey=RQWICELTTDJODO-UHFFFAOYSA-N
IUPAC Name
2-{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}acetic acid
Traditional IUPAC Name
{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl}acetic acid
SMILES
OC(=O)CN1C=CC(=O)N(CC2=NC3=CC(Cl)=CC=C3S2)C1=O
Độ hòa tan
1.18e-02 g/l
logP
1.43
logS
-4.5
pKa (strongest acidic)
3.74
pKa (Strongest Basic)
2.3
PSA
90.81 Å2
Refractivity
81.66 m3·mol-1
Polarizability
32.58 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
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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