(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C19H15Cl2F2N3O3S — CID 1043728

About (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1043728) has the molecular formula C19H15Cl2F2N3O3S and a molecular weight of 474.32 g/mol. Its IUPAC name is (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 1043728
• Molecular Formula: C19H15Cl2F2N3O3S
• Molecular Weight: 474.32 g/mol
• Exact Mass: 473.02
• IUPAC Name: (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CN1C(=O)C[C@@H](C(=O)Nc2ccccc2Cl)S/C1=N\c1ccc(OC(F)(F)Cl)cc1
• InChI: InChI=1S/C19H15Cl2F2N3O3S/c1-26-16(27)10-15(17(28)25-14-5-3-2-4-13(14)20)30-18(26)24-11-6-8-12(9-7-11)29-19(21,22)23/h2-9,15H,10H2,1H3,(H,25,28)/b24-18-/t15-/m0/s1
• InChIKey: GLSNEHYQXLALIE-BHQWEUPHSA-N
• XLogP: 5.10
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.32
LogP ≤ 5	5.10
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 (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 1043728) is (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CN1C(=O)C[C@@H](C(=O)Nc2ccccc2Cl)S/C1=N\c1ccc(OC(F)(F)Cl)cc1.

What is the InChIKey of (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is GLSNEHYQXLALIE-BHQWEUPHSA-N. The full InChI is InChI=1S/C19H15Cl2F2N3O3S/c1-26-16(27)10-15(17(28)25-14-5-3-2-4-13(14)20)30-18(26)24-11-6-8-12(9-7-11)29-19(21,22)23/h2-9,15H,10H2,1H3,(H,25,28)/b24-18-/t15-/m0/s1.

What are the key properties of (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?

(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 474.32 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1043728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).