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100372-38-1 | 2-Benzothiazolepentanoic acid, methyl ester
CAS No: 100372-38-1 Catalog No: AG0001SZ MDL No:
Product Description
Catalog Number:
AG0001SZ
Chemical Name:
2-Benzothiazolepentanoic acid, methyl ester
CAS Number:
100372-38-1
Molecular Formula:
C13H15NO2S
Molecular Weight:
249.3287
IUPAC Name:
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
InChI:
InChI=1S/C13H15NO2S/c1-16-13(15)9-5-4-8-12-14-10-6-2-3-7-11(10)17-12/h2-3,6-7H,4-5,8-9H2,1H3
InChI Key:
DGJUIJHJDRLZAU-UHFFFAOYSA-N
SMILES:
COC(=O)CCCCc1nc2c(s1)cccc2
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.082g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.328g/mol
Monoisotopic Mass:
249.082g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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