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100961-61-3 | Benzoic acid, 2-[(2-benzothiazolylthio)methyl]-
CAS No: 100961-61-3 Catalog No: AG0003CD MDL No:MFCD04614082
Product Description
Catalog Number:
AG0003CD
Chemical Name:
Benzoic acid, 2-[(2-benzothiazolylthio)methyl]-
CAS Number:
100961-61-3
Molecular Formula:
C15H11NO2S2
Molecular Weight:
301.3833
MDL Number:
MFCD04614082
IUPAC Name:
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid
InChI:
InChI=1S/C15H11NO2S2/c17-14(18)11-6-2-1-5-10(11)9-19-15-16-12-7-3-4-8-13(12)20-15/h1-8H,9H2,(H,17,18)
InChI Key:
YMLKRZCJZALYNQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1CSc1nc2c(s1)cccc2
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.023g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
301.378g/mol
Monoisotopic Mass:
301.023g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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