7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H15FN2O2S2 — CID 17393734

IUPAC7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSCCOc3ccccc3F)cc(=O)n12
InChIInChI=1S/C16H15FN2O2S2/c1-11-9-23-16-18-12(8-15(20)19(11)16)10-22-7-6-21-14-5-3-2-4-13(14)17/h2-5,8-9H,6-7,10H2,1H3
InChIKeyIISOYDOCNPDVAO-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.52
Rot. Bonds6

About 7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 17393734) has the molecular formula C16H15FN2O2S2 and a molecular weight of 350.44 g/mol. Its IUPAC name is 7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID17393734
Molecular FormulaC16H15FN2O2S2
Molecular Weight350.44 g/mol
Exact Mass350.06
IUPAC Name7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSCCOc3ccccc3F)cc(=O)n12
InChIInChI=1S/C16H15FN2O2S2/c1-11-9-23-16-18-12(8-15(20)19(11)16)10-22-7-6-21-14-5-3-2-4-13(14)17/h2-5,8-9H,6-7,10H2,1H3
InChIKeyIISOYDOCNPDVAO-UHFFFAOYSA-N
XLogP3.52
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 17393734) is 7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CSCCOc3ccccc3F)cc(=O)n12.
What is the InChIKey of 7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IISOYDOCNPDVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S2/c1-11-9-23-16-18-12(8-15(20)19(11)16)10-22-7-6-21-14-5-3-2-4-13(14)17/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 350.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 17393734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).