(2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

C20H20N2O5S — CID 91906596

IUPAC(2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCOc1ccccc1COC(=O)C1=CN(Cc2ccccc2)S(=O)(=O)N=C1C
InChIInChI=1S/C20H20N2O5S/c1-15-18(20(23)27-14-17-10-6-7-11-19(17)26-2)13-22(28(24,25)21-15)12-16-8-4-3-5-9-16/h3-11,13H,12,14H2,1-2H3
InChIKeyYWHBVWFPLQRHJV-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.84
Rot. Bonds6

About (2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

(2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (PubChem CID 91906596) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
PubChem CID91906596
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCOc1ccccc1COC(=O)C1=CN(Cc2ccccc2)S(=O)(=O)N=C1C
InChIInChI=1S/C20H20N2O5S/c1-15-18(20(23)27-14-17-10-6-7-11-19(17)26-2)13-22(28(24,25)21-15)12-16-8-4-3-5-9-16/h3-11,13H,12,14H2,1-2H3
InChIKeyYWHBVWFPLQRHJV-UHFFFAOYSA-N
XLogP2.84
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of (2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (CID 91906596) is (2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for (2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for (2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is COc1ccccc1COC(=O)C1=CN(Cc2ccccc2)S(=O)(=O)N=C1C.
What is the InChIKey of (2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is YWHBVWFPLQRHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-15-18(20(23)27-14-17-10-6-7-11-19(17)26-2)13-22(28(24,25)21-15)12-16-8-4-3-5-9-16/h3-11,13H,12,14H2,1-2H3.
What are the key properties of (2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
(2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl 2-benzyl-5-methyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 91906596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).