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

C27H23Cl2F2N3O3S — CID 98056794

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

(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (PubChem CID 98056794) has the molecular formula C27H23Cl2F2N3O3S and a molecular weight of 578.47 g/mol. Its IUPAC name is (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 98056794
• Molecular Formula: C27H23Cl2F2N3O3S
• Molecular Weight: 578.47 g/mol
• Exact Mass: 577.08
• IUPAC Name: (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
• SMILES: Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)cc1Cl
• InChI: InChI=1S/C27H23Cl2F2N3O3S/c1-17-7-8-20(15-22(17)28)32-25(36)23-16-24(35)34(14-13-18-5-3-2-4-6-18)26(38-23)33-19-9-11-21(12-10-19)37-27(29,30)31/h2-12,15,23H,13-14,16H2,1H3,(H,32,36)/b33-26-/t23-/m0/s1
• InChIKey: XPXPMFRJNYLRQX-AIAZDZNISA-N
• XLogP: 7.02
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.47
LogP ≤ 5	7.02
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-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (CID 98056794) is (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)cc1Cl.

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

The InChIKey is XPXPMFRJNYLRQX-AIAZDZNISA-N. The full InChI is InChI=1S/C27H23Cl2F2N3O3S/c1-17-7-8-20(15-22(17)28)32-25(36)23-16-24(35)34(14-13-18-5-3-2-4-6-18)26(38-23)33-19-9-11-21(12-10-19)37-27(29,30)31/h2-12,15,23H,13-14,16H2,1H3,(H,32,36)/b33-26-/t23-/m0/s1.

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

(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 578.47 g/mol, XLogP of 7.02, 8 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-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 98056794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).