2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid

C13H14N2O4S — CID 2877666

IUPAC2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2C)cc1
InChIInChI=1S/C13H14N2O4S/c1-15-11(16)7-10(12(17)18)20-13(15)14-8-3-5-9(19-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,17,18)/b14-13-
InChIKeySHHMYICJNAACAQ-YPKPFQOOSA-N
MW294.33 g/mol
LogP1.73
Rot. Bonds3

About 2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid

2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 2877666) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID2877666
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2C)cc1
InChIInChI=1S/C13H14N2O4S/c1-15-11(16)7-10(12(17)18)20-13(15)14-8-3-5-9(19-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,17,18)/b14-13-
InChIKeySHHMYICJNAACAQ-YPKPFQOOSA-N
XLogP1.73
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 2877666) is 2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid is COc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is SHHMYICJNAACAQ-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-15-11(16)7-10(12(17)18)20-13(15)14-8-3-5-9(19-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,17,18)/b14-13-.
What are the key properties of 2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 2877666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).