2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one

C23H18N4O5S — CID 2141182

IUPAC2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H18N4O5S/c1-32-18-11-9-17(10-12-18)27-23(29)26(19-6-2-3-7-20(19)33(27,30)31)15-16-14-22(28)25-13-5-4-8-21(25)24-16/h2-14H,15H2,1H3
InChIKeyCQMRWLVJFBDQIP-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.04
Rot. Bonds4

About 2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one

2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one (PubChem CID 2141182) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one
PubChem CID2141182
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Name2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H18N4O5S/c1-32-18-11-9-17(10-12-18)27-23(29)26(19-6-2-3-7-20(19)33(27,30)31)15-16-14-22(28)25-13-5-4-8-21(25)24-16/h2-14H,15H2,1H3
InChIKeyCQMRWLVJFBDQIP-UHFFFAOYSA-N
XLogP3.04
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one (CID 2141182) is 2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one is COc1ccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one?
The InChIKey is CQMRWLVJFBDQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S/c1-32-18-11-9-17(10-12-18)27-23(29)26(19-6-2-3-7-20(19)33(27,30)31)15-16-14-22(28)25-13-5-4-8-21(25)24-16/h2-14H,15H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one?
2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one has a molecular weight of 462.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1,1-dioxo-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1lambda6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 2141182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).