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

C28H26ClF2N3O5S — CID 3993155

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

N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3993155) has the molecular formula C28H26ClF2N3O5S and a molecular weight of 590.05 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 3993155
• Molecular Formula: C28H26ClF2N3O5S
• Molecular Weight: 590.05 g/mol
• Exact Mass: 589.12
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)S/C2=N\c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H26ClF2N3O5S/c1-37-21-9-3-18(4-10-21)15-16-34-25(35)17-24(40-27(34)33-20-5-11-22(38-2)12-6-20)26(36)32-19-7-13-23(14-8-19)39-28(29,30)31/h3-14,24H,15-17H2,1-2H3,(H,32,36)/b33-27-
• InChIKey: YKEDBCPGGOPGJS-KGGMANCPSA-N
• XLogP: 6.07
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.05
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 3993155) is N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)S/C2=N\c2ccc(OC)cc2)cc1.

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

The InChIKey is YKEDBCPGGOPGJS-KGGMANCPSA-N. The full InChI is InChI=1S/C28H26ClF2N3O5S/c1-37-21-9-3-18(4-10-21)15-16-34-25(35)17-24(40-27(34)33-20-5-11-22(38-2)12-6-20)26(36)32-19-7-13-23(14-8-19)39-28(29,30)31/h3-14,24H,15-17H2,1-2H3,(H,32,36)/b33-27-.

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

N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 590.05 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3993155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).