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

C14H16N2O4S — CID 646010

IUPAC3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCCN1C(=O)CC(C(=O)O)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C14H16N2O4S/c1-3-16-12(17)8-11(13(18)19)21-14(16)15-9-4-6-10(20-2)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,18,19)/b15-14-
InChIKeySFYKWJLZARNXSO-PFONDFGASA-N
MW308.36 g/mol
LogP2.12
Rot. Bonds4

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

3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 646010) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID646010
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCCN1C(=O)CC(C(=O)O)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C14H16N2O4S/c1-3-16-12(17)8-11(13(18)19)21-14(16)15-9-4-6-10(20-2)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,18,19)/b15-14-
InChIKeySFYKWJLZARNXSO-PFONDFGASA-N
XLogP2.12
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.12
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 3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 646010) is 3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid is CCN1C(=O)CC(C(=O)O)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is SFYKWJLZARNXSO-PFONDFGASA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-16-12(17)8-11(13(18)19)21-14(16)15-9-4-6-10(20-2)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,18,19)/b15-14-.
What are the key properties of 3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 646010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).