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672925-47-2 | 2-(1-phenylmethanesulfonylpyrrolidin-2-yl)-1,3-benzothiazole
CAS No: 672925-47-2 Catalog No: AG00IQVC MDL No:MFCD02082924
Product Description
Catalog Number:
AG00IQVC
Chemical Name:
2-(1-phenylmethanesulfonylpyrrolidin-2-yl)-1,3-benzothiazole
CAS Number:
672925-47-2
Molecular Formula:
C18H18N2O2S2
Molecular Weight:
358.4777
MDL Number:
MFCD02082924
IUPAC Name:
2-(1-benzylsulfonylpyrrolidin-2-yl)-1,3-benzothiazole
InChI:
InChI=1S/C18H18N2O2S2/c21-24(22,13-14-7-2-1-3-8-14)20-12-6-10-16(20)18-19-15-9-4-5-11-17(15)23-18/h1-5,7-9,11,16H,6,10,12-13H2
InChI Key:
DAGOHFKAOKWMSI-UHFFFAOYSA-N
SMILES:
O=S(=O)(N1CCCC1c1nc2c(s1)cccc2)Cc1ccccc1
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.081g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
358.474g/mol
Monoisotopic Mass:
358.081g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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