7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride

C13H17ClN4O2S2 — CID 119411015

About 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride

7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride (PubChem CID 119411015) has the molecular formula C13H17ClN4O2S2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride.

Molecular Properties

• Compound Name: 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
• PubChem CID: 119411015
• Molecular Formula: C13H17ClN4O2S2
• Molecular Weight: 360.89 g/mol
• Exact Mass: 360.05
• IUPAC Name: 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
• SMILES: Cl.N[C@@H]1CCN(C(=O)CSCc2cc(=O)n3ccsc3n2)C1
• InChI: InChI=1S/C13H16N4O2S2.ClH/c14-9-1-2-16(6-9)12(19)8-20-7-10-5-11(18)17-3-4-21-13(17)15-10;/h3-5,9H,1-2,6-8,14H2;1H/t9-;/m1./s1
• InChIKey: LKLFTMPZQUWTGA-SBSPUUFOSA-N
• XLogP: 0.97
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.89
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride?

The IUPAC name of 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride (CID 119411015) is 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride.

What is the SMILES notation for 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride?

The canonical SMILES for 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride is Cl.N[C@@H]1CCN(C(=O)CSCc2cc(=O)n3ccsc3n2)C1.

What is the InChIKey of 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride?

The InChIKey is LKLFTMPZQUWTGA-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H16N4O2S2.ClH/c14-9-1-2-16(6-9)12(19)8-20-7-10-5-11(18)17-3-4-21-13(17)15-10;/h3-5,9H,1-2,6-8,14H2;1H/t9-;/m1./s1.

What are the key properties of 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride?

7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride has a molecular weight of 360.89 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride is sourced from PubChem (CID 119411015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).