2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one

C20H19FN2OS3 — CID 112810704

IUPAC2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N1CCCC1c1cccs1
InChIInChI=1S/C20H19FN2OS3/c1-13(19(24)23-10-2-4-17(23)18-5-3-11-25-18)27-20-22-16(12-26-20)14-6-8-15(21)9-7-14/h3,5-9,11-13,17H,2,4,10H2,1H3
InChIKeyOKGPNSGFFSVKFO-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.86
Rot. Bonds5

About 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one

2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 112810704) has the molecular formula C20H19FN2OS3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
PubChem CID112810704
Molecular FormulaC20H19FN2OS3
Molecular Weight418.58 g/mol
Exact Mass418.06
IUPAC Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N1CCCC1c1cccs1
InChIInChI=1S/C20H19FN2OS3/c1-13(19(24)23-10-2-4-17(23)18-5-3-11-25-18)27-20-22-16(12-26-20)14-6-8-15(21)9-7-14/h3,5-9,11-13,17H,2,4,10H2,1H3
InChIKeyOKGPNSGFFSVKFO-UHFFFAOYSA-N
XLogP5.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 124625829
N-cyclohexyl-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112778344
ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 112778342
2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120984461
(3R)-1-[(2R)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-3-carboxamide
CID 30267330
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 31959986
2-(3,5-dimethylpyrazol-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 47993168
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
2-methyl-3-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpropanoic acid
CID 64914478
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
CID 112810678
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43015668
2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 60953082

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one (CID 112810704) is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one is CC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N1CCCC1c1cccs1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is OKGPNSGFFSVKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2OS3/c1-13(19(24)23-10-2-4-17(23)18-5-3-11-25-18)27-20-22-16(12-26-20)14-6-8-15(21)9-7-14/h3,5-9,11-13,17H,2,4,10H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one?
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 418.58 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 112810704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).