2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid

C20H17ClF2N2O4S — CID 5113793

About 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid

2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid (PubChem CID 5113793) has the molecular formula C20H17ClF2N2O4S and a molecular weight of 454.88 g/mol. Its IUPAC name is 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid
• PubChem CID: 5113793
• Molecular Formula: C20H17ClF2N2O4S
• Molecular Weight: 454.88 g/mol
• Exact Mass: 454.06
• IUPAC Name: 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid
• SMILES: O=C(O)C1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1
• InChI: InChI=1S/C20H17ClF2N2O4S/c21-20(22,23)29-15-8-6-14(7-9-15)24-19-25(11-10-13-4-2-1-3-5-13)17(26)12-16(30-19)18(27)28/h1-9,16H,10-12H2,(H,27,28)/b24-19-
• InChIKey: DWIUVBLOFFSPBB-CLCOLTQESA-N
• XLogP: 4.50
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.88
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid?

The IUPAC name of 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid (CID 5113793) is 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid.

What is the SMILES notation for 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid?

The canonical SMILES for 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid is O=C(O)C1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1.

What is the InChIKey of 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid?

The InChIKey is DWIUVBLOFFSPBB-CLCOLTQESA-N. The full InChI is InChI=1S/C20H17ClF2N2O4S/c21-20(22,23)29-15-8-6-14(7-9-15)24-19-25(11-10-13-4-2-1-3-5-13)17(26)12-16(30-19)18(27)28/h1-9,16H,10-12H2,(H,27,28)/b24-19-.

What are the key properties of 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid?

2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid has a molecular weight of 454.88 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 5113793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).