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832688-19-4 | 3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzoic acid
CAS No: 832688-19-4 Catalog No: AG019N5U MDL No:MFCD06628914
Product Description
Catalog Number:
AG019N5U
Chemical Name:
3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzoic acid
CAS Number:
832688-19-4
Molecular Formula:
C15H11NO2S2
Molecular Weight:
301.3833
MDL Number:
MFCD06628914
IUPAC Name:
3-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoic acid
InChI:
InChI=1S/C15H11NO2S2/c17-14(18)11-5-3-4-10(8-11)9-19-15-16-12-6-1-2-7-13(12)20-15/h1-8H,9H2,(H,17,18)
InChI Key:
VCIFBCMPRCJQGH-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)CSc1nc2c(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:
4.1
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