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

C16H12N4OS2 — CID 42946221

IUPAC3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3nncc4ccccc34)cc(=O)n12
InChIInChI=1S/C16H12N4OS2/c1-10-8-23-16-18-12(6-14(21)20(10)16)9-22-15-13-5-3-2-4-11(13)7-17-19-15/h2-8H,9H2,1H3
InChIKeyHGVVPHXXORFVHJ-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.30
Rot. Bonds3

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

3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42946221) has the molecular formula C16H12N4OS2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42946221
Molecular FormulaC16H12N4OS2
Molecular Weight340.43 g/mol
Exact Mass340.05
IUPAC Name3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3nncc4ccccc34)cc(=O)n12
InChIInChI=1S/C16H12N4OS2/c1-10-8-23-16-18-12(6-14(21)20(10)16)9-22-15-13-5-3-2-4-11(13)7-17-19-15/h2-8H,9H2,1H3
InChIKeyHGVVPHXXORFVHJ-UHFFFAOYSA-N
XLogP3.30
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42946221) is 3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CSc3nncc4ccccc34)cc(=O)n12.
What is the InChIKey of 3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HGVVPHXXORFVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS2/c1-10-8-23-16-18-12(6-14(21)20(10)16)9-22-15-13-5-3-2-4-11(13)7-17-19-15/h2-8H,9H2,1H3.
What are the key properties of 3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 340.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42946221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).