2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole

C17H14F2N2O2S2 — CID 40746757

IUPAC2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H14F2N2O2S2/c18-11-7-8-12(19)16(10-11)25(22,23)21-9-3-5-14(21)17-20-13-4-1-2-6-15(13)24-17/h1-2,4,6-8,10,14H,3,5,9H2/t14-/m0/s1
InChIKeyZRTSVGMAQXEYTP-AWEZNQCLSA-N
MW380.44 g/mol
LogP4.10
Rot. Bonds3

About 2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole

2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole (PubChem CID 40746757) has the molecular formula C17H14F2N2O2S2 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
PubChem CID40746757
Molecular FormulaC17H14F2N2O2S2
Molecular Weight380.44 g/mol
Exact Mass380.05
IUPAC Name2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H14F2N2O2S2/c18-11-7-8-12(19)16(10-11)25(22,23)21-9-3-5-14(21)17-20-13-4-1-2-6-15(13)24-17/h1-2,4,6-8,10,14H,3,5,9H2/t14-/m0/s1
InChIKeyZRTSVGMAQXEYTP-AWEZNQCLSA-N
XLogP4.10
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40819293
2-[1-(2-methoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 51249614
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 18270059
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 125001964
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51855969
(2S)-2-(2-chlorophenyl)-1-(2,5-difluorophenyl)sulfonylpyrrolidine
CID 51855932
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8799091
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 55435590
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
CID 25439702
5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 24511540
N-(2,4-difluorophenyl)-5-[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072865

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole (CID 40746757) is 2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole is O=S(=O)(c1cc(F)ccc1F)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
The InChIKey is ZRTSVGMAQXEYTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14F2N2O2S2/c18-11-7-8-12(19)16(10-11)25(22,23)21-9-3-5-14(21)17-20-13-4-1-2-6-15(13)24-17/h1-2,4,6-8,10,14H,3,5,9H2/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole?
2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole has a molecular weight of 380.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 40746757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).