2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

C18H15N3OS2 — CID 8004916

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSC3=Nc4ccccc4CS3)cc(=O)n2c1
InChIInChI=1S/C18H15N3OS2/c1-12-6-7-16-19-14(8-17(22)21(16)9-12)11-24-18-20-15-5-3-2-4-13(15)10-23-18/h2-9H,10-11H2,1H3
InChIKeyMHGMWASXOYUHHA-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.17
Rot. Bonds2

About 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 8004916) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID8004916
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSC3=Nc4ccccc4CS3)cc(=O)n2c1
InChIInChI=1S/C18H15N3OS2/c1-12-6-7-16-19-14(8-17(22)21(16)9-12)11-24-18-20-15-5-3-2-4-13(15)10-23-18/h2-9H,10-11H2,1H3
InChIKeyMHGMWASXOYUHHA-UHFFFAOYSA-N
XLogP4.17
TPSA46.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2096543
2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16611538
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
CID 42917021
2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43298988
3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole
CID 52515518
7-methyl-2-[(2-methylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 7133950
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one
CID 7613994
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46801667
7-methyl-2-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46814093
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43249315
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 55354994
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7714446

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 8004916) is 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSC3=Nc4ccccc4CS3)cc(=O)n2c1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MHGMWASXOYUHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-12-6-7-16-19-14(8-17(22)21(16)9-12)11-24-18-20-15-5-3-2-4-13(15)10-23-18/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 353.47 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8004916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).