N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

C29H29FN2O3S — CID 92696675

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

N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 92696675) has the molecular formula C29H29FN2O3S and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
• PubChem CID: 92696675
• Molecular Formula: C29H29FN2O3S
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.19
• IUPAC Name: N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
• SMILES: CCCCOc1ccc([C@@H](C)NC(=O)CN2C(=O)/C(=C/c3ccccc3F)Sc3ccccc32)cc1
• InChI: InChI=1S/C29H29FN2O3S/c1-3-4-17-35-23-15-13-21(14-16-23)20(2)31-28(33)19-32-25-11-7-8-12-26(25)36-27(29(32)34)18-22-9-5-6-10-24(22)30/h5-16,18,20H,3-4,17,19H2,1-2H3,(H,31,33)/b27-18-/t20-/m1/s1
• InChIKey: YTUYDVBRSJOKGB-TYRKEJLSSA-N
• XLogP: 6.36
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	6.36
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-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The IUPAC name of N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 92696675) is N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

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

The canonical SMILES for N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is CCCCOc1ccc([C@@H](C)NC(=O)CN2C(=O)/C(=C/c3ccccc3F)Sc3ccccc32)cc1.

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

The InChIKey is YTUYDVBRSJOKGB-TYRKEJLSSA-N. The full InChI is InChI=1S/C29H29FN2O3S/c1-3-4-17-35-23-15-13-21(14-16-23)20(2)31-28(33)19-32-25-11-7-8-12-26(25)36-27(29(32)34)18-22-9-5-6-10-24(22)30/h5-16,18,20H,3-4,17,19H2,1-2H3,(H,31,33)/b27-18-/t20-/m1/s1.

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

N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 504.63 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-butoxyphenyl)ethyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 92696675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).