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

C14H16N2O3S — CID 3129133

IUPAC2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2C)cc1C
InChIInChI=1S/C14H16N2O3S/c1-8-4-5-10(6-9(8)2)15-14-16(3)12(17)7-11(20-14)13(18)19/h4-6,11H,7H2,1-3H3,(H,18,19)/b15-14-
InChIKeyQXKFTZUXGCZZHR-PFONDFGASA-N
MW292.36 g/mol
LogP2.34
Rot. Bonds2

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

2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 3129133) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID3129133
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2C)cc1C
InChIInChI=1S/C14H16N2O3S/c1-8-4-5-10(6-9(8)2)15-14-16(3)12(17)7-11(20-14)13(18)19/h4-6,11H,7H2,1-3H3,(H,18,19)/b15-14-
InChIKeyQXKFTZUXGCZZHR-PFONDFGASA-N
XLogP2.34
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 3129133) is 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid is Cc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2C)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is QXKFTZUXGCZZHR-PFONDFGASA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8-4-5-10(6-9(8)2)15-14-16(3)12(17)7-11(20-14)13(18)19/h4-6,11H,7H2,1-3H3,(H,18,19)/b15-14-.
What are the key properties of 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 3129133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).