(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

C20H16Cl3F2N3O3S — CID 92905527

About (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 92905527) has the molecular formula C20H16Cl3F2N3O3S and a molecular weight of 522.79 g/mol. Its IUPAC name is (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 92905527
• Molecular Formula: C20H16Cl3F2N3O3S
• Molecular Weight: 522.79 g/mol
• Exact Mass: 520.99
• IUPAC Name: (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCN1C(=O)C[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1
• InChI: InChI=1S/C20H16Cl3F2N3O3S/c1-2-28-17(29)10-16(18(30)26-14-8-11(21)7-12(22)9-14)32-19(28)27-13-3-5-15(6-4-13)31-20(23,24)25/h3-9,16H,2,10H2,1H3,(H,26,30)/b27-19-/t16-/m0/s1
• InChIKey: BGDBXUBUMLJZRC-FSPSLNBNSA-N
• XLogP: 6.14
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.79
LogP ≤ 5	6.14
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-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 92905527) is (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)C[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1.

What is the InChIKey of (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is BGDBXUBUMLJZRC-FSPSLNBNSA-N. The full InChI is InChI=1S/C20H16Cl3F2N3O3S/c1-2-28-17(29)10-16(18(30)26-14-8-11(21)7-12(22)9-14)32-19(28)27-13-3-5-15(6-4-13)31-20(23,24)25/h3-9,16H,2,10H2,1H3,(H,26,30)/b27-19-/t16-/m0/s1.

What are the key properties of (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 522.79 g/mol, XLogP of 6.14, 6 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-(3,5-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 92905527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).