2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide

C17H15ClFN3O2S — CID 122438507

IUPAC2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1c(C)sc2nc(Cc3cccc(Cl)c3F)cc(=O)n12
InChIInChI=1S/C17H15ClFN3O2S/c1-9-13(8-14(23)20-2)22-15(24)7-11(21-17(22)25-9)6-10-4-3-5-12(18)16(10)19/h3-5,7H,6,8H2,1-2H3,(H,20,23)
InChIKeyPGYHLNAJOZWSEJ-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.74
Rot. Bonds4

About 2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide

2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide (PubChem CID 122438507) has the molecular formula C17H15ClFN3O2S and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide
PubChem CID122438507
Molecular FormulaC17H15ClFN3O2S
Molecular Weight379.84 g/mol
Exact Mass379.06
IUPAC Name2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1c(C)sc2nc(Cc3cccc(Cl)c3F)cc(=O)n12
InChIInChI=1S/C17H15ClFN3O2S/c1-9-13(8-14(23)20-2)22-15(24)7-11(21-17(22)25-9)6-10-4-3-5-12(18)16(10)19/h3-5,7H,6,8H2,1-2H3,(H,20,23)
InChIKeyPGYHLNAJOZWSEJ-UHFFFAOYSA-N
XLogP2.74
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide (CID 122438507) is 2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide is CNC(=O)Cc1c(C)sc2nc(Cc3cccc(Cl)c3F)cc(=O)n12.
What is the InChIKey of 2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide?
The InChIKey is PGYHLNAJOZWSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S/c1-9-13(8-14(23)20-2)22-15(24)7-11(21-17(22)25-9)6-10-4-3-5-12(18)16(10)19/h3-5,7H,6,8H2,1-2H3,(H,20,23).
What are the key properties of 2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide?
2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide has a molecular weight of 379.84 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 122438507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).