7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H16N2O2S2 — CID 94805990

IUPAC7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSC[C@@H](O)c3ccccc3)cc(=O)n12
InChIInChI=1S/C16H16N2O2S2/c1-11-8-22-16-17-13(7-15(20)18(11)16)9-21-10-14(19)12-5-3-2-4-6-12/h2-8,14,19H,9-10H2,1H3/t14-/m1/s1
InChIKeyLJWLKMITYLSQRP-CQSZACIVSA-N
MW332.45 g/mol
LogP3.03
Rot. Bonds5

About 7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 94805990) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID94805990
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSC[C@@H](O)c3ccccc3)cc(=O)n12
InChIInChI=1S/C16H16N2O2S2/c1-11-8-22-16-17-13(7-15(20)18(11)16)9-21-10-14(19)12-5-3-2-4-6-12/h2-8,14,19H,9-10H2,1H3/t14-/m1/s1
InChIKeyLJWLKMITYLSQRP-CQSZACIVSA-N
XLogP3.03
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 94805990) is 7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CSC[C@@H](O)c3ccccc3)cc(=O)n12.
What is the InChIKey of 7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is LJWLKMITYLSQRP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-11-8-22-16-17-13(7-15(20)18(11)16)9-21-10-14(19)12-5-3-2-4-6-12/h2-8,14,19H,9-10H2,1H3/t14-/m1/s1.
What are the key properties of 7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 332.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 94805990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).