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

C30H29F3N2O3S — CID 98361586

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

N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (PubChem CID 98361586) has the molecular formula C30H29F3N2O3S and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
• PubChem CID: 98361586
• Molecular Formula: C30H29F3N2O3S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
• SMILES: CCCCOc1ccc([C@H](C)NC(=O)CN2C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)Sc3ccccc32)cc1
• InChI: InChI=1S/C30H29F3N2O3S/c1-3-4-17-38-24-15-11-22(12-16-24)20(2)34-28(36)19-35-25-7-5-6-8-26(25)39-27(29(35)37)18-21-9-13-23(14-10-21)30(31,32)33/h5-16,18,20H,3-4,17,19H2,1-2H3,(H,34,36)/b27-18-/t20-/m0/s1
• InChIKey: XNCKHGSBJBBLQA-UHSZJLINSA-N
• XLogP: 7.24
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (CID 98361586) is N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is CCCCOc1ccc([C@H](C)NC(=O)CN2C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)Sc3ccccc32)cc1.

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

The InChIKey is XNCKHGSBJBBLQA-UHSZJLINSA-N. The full InChI is InChI=1S/C30H29F3N2O3S/c1-3-4-17-38-24-15-11-22(12-16-24)20(2)34-28(36)19-35-25-7-5-6-8-26(25)39-27(29(35)37)18-21-9-13-23(14-10-21)30(31,32)33/h5-16,18,20H,3-4,17,19H2,1-2H3,(H,34,36)/b27-18-/t20-/m0/s1.

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

N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 554.63 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 98361586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).