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

C12H11ClN2O3S — CID 3129140

IUPAC2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O3S/c1-15-10(16)6-9(11(17)18)19-12(15)14-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,17,18)/b14-12-
InChIKeyYVBHERMNHADQEU-OWBHPGMISA-N
MW298.75 g/mol
LogP2.38
Rot. Bonds2

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

2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 3129140) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID3129140
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O3S/c1-15-10(16)6-9(11(17)18)19-12(15)14-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,17,18)/b14-12-
InChIKeyYVBHERMNHADQEU-OWBHPGMISA-N
XLogP2.38
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.38
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-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 3129140) is 2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid is CN1C(=O)CC(C(=O)O)S/C1=N\c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is YVBHERMNHADQEU-OWBHPGMISA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-15-10(16)6-9(11(17)18)19-12(15)14-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,17,18)/b14-12-.
What are the key properties of 2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid?
2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 298.75 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 3129140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).