2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid

C17H19N3O5S — CID 53230933

IUPAC2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid
SMILESCOc1ccc(CN2CN(CC(=O)O)c3ncc(C)cc3S2(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-12-7-15-17(18-8-12)19(10-16(21)22)11-20(26(15,23)24)9-13-3-5-14(25-2)6-4-13/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKeyFVKDYSNOMDZPCL-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.45
Rot. Bonds5

About 2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid

2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid (PubChem CID 53230933) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid
PubChem CID53230933
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid
SMILESCOc1ccc(CN2CN(CC(=O)O)c3ncc(C)cc3S2(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-12-7-15-17(18-8-12)19(10-16(21)22)11-20(26(15,23)24)9-13-3-5-14(25-2)6-4-13/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKeyFVKDYSNOMDZPCL-UHFFFAOYSA-N
XLogP1.45
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid 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 2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid (CID 53230933) is 2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid is COc1ccc(CN2CN(CC(=O)O)c3ncc(C)cc3S2(=O)=O)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid?
The InChIKey is FVKDYSNOMDZPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-12-7-15-17(18-8-12)19(10-16(21)22)11-20(26(15,23)24)9-13-3-5-14(25-2)6-4-13/h3-8H,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid?
2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid has a molecular weight of 377.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)methyl]-7-methyl-1,1-dioxo-3H-pyrido[2,3-e][1,2,4]thiadiazin-4-yl]acetic acid is sourced from PubChem (CID 53230933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).