[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone

C22H22FN3O4S2 — CID 25439702

IUPAC[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H22FN3O4S2/c23-16-8-7-15(14-20(16)32(28,29)25-10-12-30-13-11-25)22(27)26-9-3-5-18(26)21-24-17-4-1-2-6-19(17)31-21/h1-2,4,6-8,14,18H,3,5,9-13H2/t18-/m0/s1
InChIKeyTVHGTQHOATVZTK-SFHVURJKSA-N
MW475.57 g/mol
LogP3.43
Rot. Bonds4

About [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 25439702) has the molecular formula C22H22FN3O4S2 and a molecular weight of 475.57 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID25439702
Molecular FormulaC22H22FN3O4S2
Molecular Weight475.57 g/mol
Exact Mass475.10
IUPAC Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H22FN3O4S2/c23-16-8-7-15(14-20(16)32(28,29)25-10-12-30-13-11-25)22(27)26-9-3-5-18(26)21-24-17-4-1-2-6-19(17)31-21/h1-2,4,6-8,14,18H,3,5,9-13H2/t18-/m0/s1
InChIKeyTVHGTQHOATVZTK-SFHVURJKSA-N
XLogP3.43
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 55329362
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 41409836
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 95568951
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40746757
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 26729521
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41312600
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 38610096
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 38607119

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone (CID 25439702) is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone is O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is TVHGTQHOATVZTK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22FN3O4S2/c23-16-8-7-15(14-20(16)32(28,29)25-10-12-30-13-11-25)22(27)26-9-3-5-18(26)21-24-17-4-1-2-6-19(17)31-21/h1-2,4,6-8,14,18H,3,5,9-13H2/t18-/m0/s1.
What are the key properties of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone?
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 475.57 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 25439702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).