3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C26H18Cl2F3N3O4S — CID 4059177

About 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 4059177) has the molecular formula C26H18Cl2F3N3O4S and a molecular weight of 596.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• PubChem CID: 4059177
• Molecular Formula: C26H18Cl2F3N3O4S
• Molecular Weight: 596.41 g/mol
• Exact Mass: 595.03
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(C(F)(F)F)c2)S1
• InChI: InChI=1S/C26H18Cl2F3N3O4S/c27-16-8-17(28)10-19(9-16)32-24(36)22-11-23(35)34(12-14-4-5-20-21(6-14)38-13-37-20)25(39-22)33-18-3-1-2-15(7-18)26(29,30)31/h1-10,22H,11-13H2,(H,32,36)/b33-25-
• InChIKey: RSTPHTAVDVMZIK-IVQJCJPDSA-N
• XLogP: 6.90
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.41
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 4059177) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(C(F)(F)F)c2)S1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The InChIKey is RSTPHTAVDVMZIK-IVQJCJPDSA-N. The full InChI is InChI=1S/C26H18Cl2F3N3O4S/c27-16-8-17(28)10-19(9-16)32-24(36)22-11-23(35)34(12-14-4-5-20-21(6-14)38-13-37-20)25(39-22)33-18-3-1-2-15(7-18)26(29,30)31/h1-10,22H,11-13H2,(H,32,36)/b33-25-.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 596.41 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4059177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).