N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide

C28H25F3N2O4S — CID 6261680

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (PubChem CID 6261680) has the molecular formula C28H25F3N2O4S and a molecular weight of 542.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
• PubChem CID: 6261680
• Molecular Formula: C28H25F3N2O4S
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
• SMILES: COc1ccc(CCNC(=O)CN2C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)Sc3ccccc32)cc1OC
• InChI: InChI=1S/C28H25F3N2O4S/c1-36-22-12-9-19(15-23(22)37-2)13-14-32-26(34)17-33-21-5-3-4-6-24(21)38-25(27(33)35)16-18-7-10-20(11-8-18)28(29,30)31/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)/b25-16-
• InChIKey: JNXLQMNKVUGHCU-XYGWBWBKSA-N
• XLogP: 5.56
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (CID 6261680) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is COc1ccc(CCNC(=O)CN2C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)Sc3ccccc32)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?

The InChIKey is JNXLQMNKVUGHCU-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H25F3N2O4S/c1-36-22-12-9-19(15-23(22)37-2)13-14-32-26(34)17-33-21-5-3-4-6-24(21)38-25(27(33)35)16-18-7-10-20(11-8-18)28(29,30)31/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)/b25-16-.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 542.58 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 6261680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).