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126598-18-3 | 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-7-acetic acid, 3-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-
CAS No: 126598-18-3 Catalog No: AG000SZI MDL No:
Product Description
Catalog Number:
AG000SZI
Chemical Name:
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-7-acetic acid, 3-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-
CAS Number:
126598-18-3
Molecular Formula:
C22H21FN4O5S
Molecular Weight:
472.4893
IUPAC Name:
2-[3-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
InChI:
InChI=1S/C22H21FN4O5S/c1-4-32-20-15(30-2)9-13(10-16(20)31-3)21-24-25-22-27(21)26-19(17(33-22)11-18(28)29)12-5-7-14(23)8-6-12/h5-10,17H,4,11H2,1-3H3,(H,28,29)
InChI Key:
UOASRQZPZAQSRU-UHFFFAOYSA-N
SMILES:
CCOc1c(OC)cc(cc1OC)c1nnc2n1N=C(C(S2)CC(=O)O)c1ccc(cc1)F
Properties
Complexity:
696
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
472.122g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
472.491g/mol
Monoisotopic Mass:
472.122g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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