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Home > Imidazoles > 87578-00-5
87578-00-5 | Benzothiazole, 2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]-
CAS No: 87578-00-5 Catalog No: AG004MDO MDL No:
Product Description
Catalog Number:
AG004MDO
Chemical Name:
Benzothiazole, 2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]-
CAS Number:
87578-00-5
Molecular Formula:
C12H11N3S2
Molecular Weight:
261.3658
IUPAC Name:
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]-1,3-benzothiazole
InChI:
InChI=1S/C12H11N3S2/c1-8-10(14-7-13-8)6-16-12-15-9-4-2-3-5-11(9)17-12/h2-5,7H,6H2,1H3,(H,13,14)
InChI Key:
NSRDPOIHMXAYDU-UHFFFAOYSA-N
SMILES:
Cc1[nH]cnc1CSc1nc2c(s1)cccc2
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.039g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.361g/mol
Monoisotopic Mass:
261.039g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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