4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid

C17H15NO3S — CID 10829004

IUPAC4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid
SMILESCC1(C(=O)O)Sc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H15NO3S/c1-17(16(20)21)15(19)18(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)22-17/h2-10H,11H2,1H3,(H,20,21)
InChIKeyFKRPFPMAVLEFPH-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.17
Rot. Bonds3

About 4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid

4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid (PubChem CID 10829004) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid
PubChem CID10829004
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid
SMILESCC1(C(=O)O)Sc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H15NO3S/c1-17(16(20)21)15(19)18(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)22-17/h2-10H,11H2,1H3,(H,20,21)
InChIKeyFKRPFPMAVLEFPH-UHFFFAOYSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid (CID 10829004) is 4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid is CC1(C(=O)O)Sc2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is FKRPFPMAVLEFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-17(16(20)21)15(19)18(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)22-17/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid?
4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 10829004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).