3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C28H25ClF3N3O3S — CID 5083394

About 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 5083394) has the molecular formula C28H25ClF3N3O3S and a molecular weight of 576.04 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• PubChem CID: 5083394
• Molecular Formula: C28H25ClF3N3O3S
• Molecular Weight: 576.04 g/mol
• Exact Mass: 575.13
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• SMILES: CCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1
• InChI: InChI=1S/C28H25ClF3N3O3S/c1-2-14-38-23-12-10-21(11-13-23)33-26(37)24-16-25(36)35(17-18-6-8-20(29)9-7-18)27(39-24)34-22-5-3-4-19(15-22)28(30,31)32/h3-13,15,24H,2,14,16-17H2,1H3,(H,33,37)/b34-27-
• InChIKey: RCNITIGTBLVEKL-YLHCSOALSA-N
• XLogP: 7.31
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.04
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 5083394) is 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is CCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The InChIKey is RCNITIGTBLVEKL-YLHCSOALSA-N. The full InChI is InChI=1S/C28H25ClF3N3O3S/c1-2-14-38-23-12-10-21(11-13-23)33-26(37)24-16-25(36)35(17-18-6-8-20(29)9-7-18)27(39-24)34-22-5-3-4-19(15-22)28(30,31)32/h3-13,15,24H,2,14,16-17H2,1H3,(H,33,37)/b34-27-.

What are the key properties of 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 576.04 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5083394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).