2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C12H18N2O2S2 — CID 46991058

IUPAC2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCSc1nc(CC(=O)N2CCC[C@H]2CO)cs1
InChIInChI=1S/C12H18N2O2S2/c1-2-17-12-13-9(8-18-12)6-11(16)14-5-3-4-10(14)7-15/h8,10,15H,2-7H2,1H3/t10-/m0/s1
InChIKeyRAUFZXVFMPFRLX-JTQLQIEISA-N
MW286.42 g/mol
LogP1.78
Rot. Bonds5

About 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 46991058) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID46991058
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCSc1nc(CC(=O)N2CCC[C@H]2CO)cs1
InChIInChI=1S/C12H18N2O2S2/c1-2-17-12-13-9(8-18-12)6-11(16)14-5-3-4-10(14)7-15/h8,10,15H,2-7H2,1H3/t10-/m0/s1
InChIKeyRAUFZXVFMPFRLX-JTQLQIEISA-N
XLogP1.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 46991058) is 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CCSc1nc(CC(=O)N2CCC[C@H]2CO)cs1.
What is the InChIKey of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is RAUFZXVFMPFRLX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-2-17-12-13-9(8-18-12)6-11(16)14-5-3-4-10(14)7-15/h8,10,15H,2-7H2,1H3/t10-/m0/s1.
What are the key properties of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 286.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46991058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).