2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide

C21H21FN4O4S — CID 89406092

About 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide

2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide (PubChem CID 89406092) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide
• PubChem CID: 89406092
• Molecular Formula: C21H21FN4O4S
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.13
• IUPAC Name: 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide
• SMILES: Nc1c(F)cccc1C(=O)NCCCC1CN(c2ccc3c(c2)NC(=O)CS3)C(=O)O1
• InChI: InChI=1S/C21H21FN4O4S/c22-15-5-1-4-14(19(15)23)20(28)24-8-2-3-13-10-26(21(29)30-13)12-6-7-17-16(9-12)25-18(27)11-31-17/h1,4-7,9,13H,2-3,8,10-11,23H2,(H,24,28)(H,25,27)
• InChIKey: RTYNXIQRMBZAKX-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide?

The IUPAC name of 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide (CID 89406092) is 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide.

What is the SMILES notation for 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide?

The canonical SMILES for 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide is Nc1c(F)cccc1C(=O)NCCCC1CN(c2ccc3c(c2)NC(=O)CS3)C(=O)O1.

What is the InChIKey of 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide?

The InChIKey is RTYNXIQRMBZAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c22-15-5-1-4-14(19(15)23)20(28)24-8-2-3-13-10-26(21(29)30-13)12-6-7-17-16(9-12)25-18(27)11-31-17/h1,4-7,9,13H,2-3,8,10-11,23H2,(H,24,28)(H,25,27).

What are the key properties of 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide?

2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide has a molecular weight of 444.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-fluoro-N-[3-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propyl]benzamide is sourced from PubChem (CID 89406092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).