1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

C13H14N2O3S2 — CID 106672042

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccs2)n1)N1CC(O)C(O)C1
InChIInChI=1S/C13H14N2O3S2/c16-9-5-15(6-10(9)17)12(18)4-8-7-20-13(14-8)11-2-1-3-19-11/h1-3,7,9-10,16-17H,4-6H2
InChIKeyGOJFIXGXGIIRLS-UHFFFAOYSA-N
MW310.40 g/mol
LogP0.98
Rot. Bonds3

About 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 106672042) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID106672042
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccs2)n1)N1CC(O)C(O)C1
InChIInChI=1S/C13H14N2O3S2/c16-9-5-15(6-10(9)17)12(18)4-8-7-20-13(14-8)11-2-1-3-19-11/h1-3,7,9-10,16-17H,4-6H2
InChIKeyGOJFIXGXGIIRLS-UHFFFAOYSA-N
XLogP0.98
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]acetic acid
CID 64603163
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119412834
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 62372363
(3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120978752
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119580121
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119580120
1-[3-(oxolan-3-ylamino)azetidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 167760710
1-[(2S)-2-ethylmorpholin-4-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 38000464
1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119417999
N-(2-aminoethyl)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxamide;dihydrochloride
CID 119481880
6-methyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 122083559
(3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid
CID 124609776

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (CID 106672042) is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2cccs2)n1)N1CC(O)C(O)C1.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is GOJFIXGXGIIRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c16-9-5-15(6-10(9)17)12(18)4-8-7-20-13(14-8)11-2-1-3-19-11/h1-3,7,9-10,16-17H,4-6H2.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 310.40 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 106672042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).