4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one

C21H18F2N4O4S — CID 72720779

IUPAC4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
SMILESCOc1cc(F)c(CN2C(=O)N(c3ccc(C)c(C)n3)S(=O)(=O)c3cccnc32)c(F)c1
InChIInChI=1S/C21H18F2N4O4S/c1-12-6-7-19(25-13(12)2)27-21(28)26(20-18(32(27,29)30)5-4-8-24-20)11-15-16(22)9-14(31-3)10-17(15)23/h4-10H,11H2,1-3H3
InChIKeyBDJJTXLVDJSWCD-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.72
Rot. Bonds4

About 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one

4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one (PubChem CID 72720779) has the molecular formula C21H18F2N4O4S and a molecular weight of 460.46 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
PubChem CID72720779
Molecular FormulaC21H18F2N4O4S
Molecular Weight460.46 g/mol
Exact Mass460.10
IUPAC Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
SMILESCOc1cc(F)c(CN2C(=O)N(c3ccc(C)c(C)n3)S(=O)(=O)c3cccnc32)c(F)c1
InChIInChI=1S/C21H18F2N4O4S/c1-12-6-7-19(25-13(12)2)27-21(28)26(20-18(32(27,29)30)5-4-8-24-20)11-15-16(22)9-14(31-3)10-17(15)23/h4-10H,11H2,1-3H3
InChIKeyBDJJTXLVDJSWCD-UHFFFAOYSA-N
XLogP3.72
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one (CID 72720779) is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one is COc1cc(F)c(CN2C(=O)N(c3ccc(C)c(C)n3)S(=O)(=O)c3cccnc32)c(F)c1.
What is the InChIKey of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The InChIKey is BDJJTXLVDJSWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O4S/c1-12-6-7-19(25-13(12)2)27-21(28)26(20-18(32(27,29)30)5-4-8-24-20)11-15-16(22)9-14(31-3)10-17(15)23/h4-10H,11H2,1-3H3.
What are the key properties of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one has a molecular weight of 460.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(5,6-dimethyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 72720779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).