[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone

C14H15FN2O2S — CID 128523490

IUPAC[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
SMILESCc1ccc2snc(C(=O)N3CC(F)CC3CO)c2c1
InChIInChI=1S/C14H15FN2O2S/c1-8-2-3-12-11(4-8)13(16-20-12)14(19)17-6-9(15)5-10(17)7-18/h2-4,9-10,18H,5-7H2,1H3
InChIKeyQPXBWHVUHFLGFX-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.15
Rot. Bonds2

About [4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone

[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone (PubChem CID 128523490) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is [4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
PubChem CID128523490
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
SMILESCc1ccc2snc(C(=O)N3CC(F)CC3CO)c2c1
InChIInChI=1S/C14H15FN2O2S/c1-8-2-3-12-11(4-8)13(16-20-12)14(19)17-6-9(15)5-10(17)7-18/h2-4,9-10,18H,5-7H2,1H3
InChIKeyQPXBWHVUHFLGFX-UHFFFAOYSA-N
XLogP2.15
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]ethanone
CID 167845759
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 128988214
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 128988217
(4-chloro-1-methylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 128988382
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 128988349
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 167754143
N-[4-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 46321838
[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
CID 138039119
(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 167924718
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128988324
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 128988353
(3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 128528501

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
The IUPAC name of [4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone (CID 128523490) is [4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone.
What is the SMILES notation for [4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
The canonical SMILES for [4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone is Cc1ccc2snc(C(=O)N3CC(F)CC3CO)c2c1.
What is the InChIKey of [4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
The InChIKey is QPXBWHVUHFLGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-8-2-3-12-11(4-8)13(16-20-12)14(19)17-6-9(15)5-10(17)7-18/h2-4,9-10,18H,5-7H2,1H3.
What are the key properties of [4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone?
[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone has a molecular weight of 294.35 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone is sourced from PubChem (CID 128523490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).