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

C21H20ClF2N3O3S — CID 3453002

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

2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3453002) has the molecular formula C21H20ClF2N3O3S and a molecular weight of 467.93 g/mol. Its IUPAC name is 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 3453002
• Molecular Formula: C21H20ClF2N3O3S
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.09
• IUPAC Name: 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: Cc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c(C)c1
• InChI: InChI=1S/C21H20ClF2N3O3S/c1-12-4-9-16(13(2)10-12)26-19(29)17-11-18(28)27(3)20(31-17)25-14-5-7-15(8-6-14)30-21(22,23)24/h4-10,17H,11H2,1-3H3,(H,26,29)/b25-20-
• InChIKey: OOLIUENMFXLUKH-QQTULTPQSA-N
• XLogP: 5.06
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	5.06
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 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 3453002) is 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is Cc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c(C)c1.

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

The InChIKey is OOLIUENMFXLUKH-QQTULTPQSA-N. The full InChI is InChI=1S/C21H20ClF2N3O3S/c1-12-4-9-16(13(2)10-12)26-19(29)17-11-18(28)27(3)20(31-17)25-14-5-7-15(8-6-14)30-21(22,23)24/h4-10,17H,11H2,1-3H3,(H,26,29)/b25-20-.

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

2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 467.93 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2,4-dimethylphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3453002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).