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551930-96-2 | 2-[1-(4-methoxybenzenesulfonyl)pyrrolidin-2-yl]-1,3-benzothiazole
CAS No: 551930-96-2 Catalog No: AG00IYFE MDL No:MFCD02082922
Product Description
Catalog Number:
AG00IYFE
Chemical Name:
2-[1-(4-methoxybenzenesulfonyl)pyrrolidin-2-yl]-1,3-benzothiazole
CAS Number:
551930-96-2
Molecular Formula:
C18H18N2O3S2
Molecular Weight:
374.4771
MDL Number:
MFCD02082922
IUPAC Name:
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
InChI:
InChI=1S/C18H18N2O3S2/c1-23-13-8-10-14(11-9-13)25(21,22)20-12-4-6-16(20)18-19-15-5-2-3-7-17(15)24-18/h2-3,5,7-11,16H,4,6,12H2,1H3
InChI Key:
VJBHYXOEJXLUNA-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)S(=O)(=O)N1CCCC1c1nc2c(s1)cccc2
Properties
Complexity:
557
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.076g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
374.473g/mol
Monoisotopic Mass:
374.076g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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