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306936-24-3 | 1H-Pyrrole-3-carboxylic acid, 1-[2-[[(2-chloro-6-fluorophenyl)methyl]thio]ethyl]-2-methyl-5-phenyl-
CAS No: 306936-24-3 Catalog No: AG0030WQ MDL No:MFCD01567241
Product Description
Catalog Number:
AG0030WQ
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 1-[2-[[(2-chloro-6-fluorophenyl)methyl]thio]ethyl]-2-methyl-5-phenyl-
CAS Number:
306936-24-3
Molecular Formula:
C21H19ClFNO2S
Molecular Weight:
403.8975
MDL Number:
MFCD01567241
IUPAC Name:
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid
InChI:
InChI=1S/C21H19ClFNO2S/c1-14-16(21(25)26)12-20(15-6-3-2-4-7-15)24(14)10-11-27-13-17-18(22)8-5-9-19(17)23/h2-9,12H,10-11,13H2,1H3,(H,25,26)
InChI Key:
GMWHKVOTUSCEPG-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(n(c1C)CCSCc1c(F)cccc1Cl)c1ccccc1
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.081g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
403.896g/mol
Monoisotopic Mass:
403.081g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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