1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C19H16ClFN2OS — CID 25377292

IUPAC1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H16ClFN2OS/c20-13-5-3-6-14(21)12(13)11-18(24)23-10-4-8-16(23)19-22-15-7-1-2-9-17(15)25-19/h1-3,5-7,9,16H,4,8,10-11H2/t16-/m0/s1
InChIKeyVTUXYEFWBMXHPY-INIZCTEOSA-N
MW374.87 g/mol
LogP4.99
Rot. Bonds3

About 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 25377292) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID25377292
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H16ClFN2OS/c20-13-5-3-6-14(21)12(13)11-18(24)23-10-4-8-16(23)19-22-15-7-1-2-9-17(15)25-19/h1-3,5-7,9,16H,4,8,10-11H2/t16-/m0/s1
InChIKeyVTUXYEFWBMXHPY-INIZCTEOSA-N
XLogP4.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 134005126
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
2-(2-chloro-6-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 42942672
2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone
CID 92877716
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 95568951
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 25362514

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 25377292) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is O=C(Cc1c(F)cccc1Cl)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is VTUXYEFWBMXHPY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c20-13-5-3-6-14(21)12(13)11-18(24)23-10-4-8-16(23)19-22-15-7-1-2-9-17(15)25-19/h1-3,5-7,9,16H,4,8,10-11H2/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 374.87 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 25377292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).