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113387-61-4 | Thieno[3,4-d]isothiazole, 3-(3-phenyl-1H-pyrazol-1-yl)-, 1,1-dioxide
CAS No: 113387-61-4 Catalog No: AG0008DO MDL No:
Product Description
Catalog Number:
AG0008DO
Chemical Name:
Thieno[3,4-d]isothiazole, 3-(3-phenyl-1H-pyrazol-1-yl)-, 1,1-dioxide
CAS Number:
113387-61-4
Molecular Formula:
C14H9N3O2S2
Molecular Weight:
315.3702
IUPAC Name:
3-(3-phenylpyrazol-1-yl)thieno[3,4-d][1,2]thiazole 1,1-dioxide
InChI:
InChI=1S/C14H9N3O2S2/c18-21(19)13-9-20-8-11(13)14(16-21)17-7-6-12(15-17)10-4-2-1-3-5-10/h1-9H
InChI Key:
NBODTGTYKKIEPY-UHFFFAOYSA-N
SMILES:
O=S1(=O)N=C(c2c1csc2)n1ccc(n1)c1ccccc1
Properties
Complexity:
537
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.014g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.365g/mol
Monoisotopic Mass:
315.014g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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