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

C27H24ClF2N3O4S — CID 3968297

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

2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (PubChem CID 3968297) has the molecular formula C27H24ClF2N3O4S and a molecular weight of 560.02 g/mol. Its IUPAC name is 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 3968297
• Molecular Formula: C27H24ClF2N3O4S
• Molecular Weight: 560.02 g/mol
• Exact Mass: 559.11
• IUPAC Name: 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)cc1
• InChI: InChI=1S/C27H24ClF2N3O4S/c1-36-21-11-7-19(8-12-21)31-25(35)23-17-24(34)33(16-15-18-5-3-2-4-6-18)26(38-23)32-20-9-13-22(14-10-20)37-27(28,29)30/h2-14,23H,15-17H2,1H3,(H,31,35)/b32-26-
• InChIKey: BHIVQWMVVKHTBD-FSRJSHLRSA-N
• XLogP: 6.07
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.02
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (CID 3968297) is 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is COc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)cc1.

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

The InChIKey is BHIVQWMVVKHTBD-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H24ClF2N3O4S/c1-36-21-11-7-19(8-12-21)31-25(35)23-17-24(34)33(16-15-18-5-3-2-4-6-18)26(38-23)32-20-9-13-22(14-10-20)37-27(28,29)30/h2-14,23H,15-17H2,1H3,(H,31,35)/b32-26-.

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

2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 560.02 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3968297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).