2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one

C17H13N3O2S — CID 72837236

IUPAC2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one
SMILESCc1cccc2nc(Cn3sc4ccccc4c3=O)cc(=O)n12
InChIInChI=1S/C17H13N3O2S/c1-11-5-4-8-15-18-12(9-16(21)20(11)15)10-19-17(22)13-6-2-3-7-14(13)23-19/h2-9H,10H2,1H3
InChIKeyFVPJWLCHFSEMSH-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.43
Rot. Bonds2

About 2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one

2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one (PubChem CID 72837236) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one
PubChem CID72837236
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one
SMILESCc1cccc2nc(Cn3sc4ccccc4c3=O)cc(=O)n12
InChIInChI=1S/C17H13N3O2S/c1-11-5-4-8-15-18-12(9-16(21)20(11)15)10-19-17(22)13-6-2-3-7-14(13)23-19/h2-9H,10H2,1H3
InChIKeyFVPJWLCHFSEMSH-UHFFFAOYSA-N
XLogP2.43
TPSA56.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one (CID 72837236) is 2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one is Cc1cccc2nc(Cn3sc4ccccc4c3=O)cc(=O)n12.
What is the InChIKey of 2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one?
The InChIKey is FVPJWLCHFSEMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-11-5-4-8-15-18-12(9-16(21)20(11)15)10-19-17(22)13-6-2-3-7-14(13)23-19/h2-9H,10H2,1H3.
What are the key properties of 2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one?
2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one has a molecular weight of 323.38 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 72837236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).