2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one

C24H20N4O5S — CID 22588983

IUPAC2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(CN2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H20N4O5S/c1-33-19-11-9-17(10-12-19)15-28-24(30)27(20-6-2-3-7-21(20)34(28,31)32)16-18-14-23(29)26-13-5-4-8-22(26)25-18/h2-14H,15-16H2,1H3
InChIKeySVHNKEYLEJRHLN-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.03
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one

2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 22588983) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID22588983
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(CN2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H20N4O5S/c1-33-19-11-9-17(10-12-19)15-28-24(30)27(20-6-2-3-7-21(20)34(28,31)32)16-18-14-23(29)26-13-5-4-8-22(26)25-18/h2-14H,15-16H2,1H3
InChIKeySVHNKEYLEJRHLN-UHFFFAOYSA-N
XLogP3.03
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one (CID 22588983) is 2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one is COc1ccc(CN2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is SVHNKEYLEJRHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-33-19-11-9-17(10-12-19)15-28-24(30)27(20-6-2-3-7-21(20)34(28,31)32)16-18-14-23(29)26-13-5-4-8-22(26)25-18/h2-14H,15-16H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 476.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 22588983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).