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130997-74-9 | 2(3H)-Benzothiazolimine, 3-[2-(2-pyrimidinylsulfinyl)ethyl]-6-(trifluoromethoxy)-
CAS No: 130997-74-9 Catalog No: AG000V89 MDL No:
Product Description
Catalog Number:
AG000V89
Chemical Name:
2(3H)-Benzothiazolimine, 3-[2-(2-pyrimidinylsulfinyl)ethyl]-6-(trifluoromethoxy)-
CAS Number:
130997-74-9
Molecular Formula:
C14H11F3N4O2S2
Molecular Weight:
388.3879
IUPAC Name:
3-(2-pyrimidin-2-ylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
InChI:
InChI=1S/C14H11F3N4O2S2/c15-14(16,17)23-9-2-3-10-11(8-9)24-12(18)21(10)6-7-25(22)13-19-4-1-5-20-13/h1-5,8,18H,6-7H2
InChI Key:
MJMCEVSNTSUYHO-UHFFFAOYSA-N
SMILES:
O=S(c1ncccn1)CCn1c(=N)sc2c1ccc(c2)OC(F)(F)F
Properties
Complexity:
517
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.028g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
388.383g/mol
Monoisotopic Mass:
388.028g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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