(2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid

C26H23FN4O6S — CID 142764716

About (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid

(2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid (PubChem CID 142764716) has the molecular formula C26H23FN4O6S and a molecular weight of 538.56 g/mol. Its IUPAC name is (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid
• PubChem CID: 142764716
• Molecular Formula: C26H23FN4O6S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.13
• IUPAC Name: (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid
• SMILES: O=C1CSc2ccc(N3C[C@@H](CCCN[C@@H]4c5c(F)ccc6ccc(=O)n(c56)[C@@H]4C(=O)O)OC3=O)cc2N1
• InChI: InChI=1S/C26H23FN4O6S/c27-16-6-3-13-4-8-20(33)31-23(13)21(16)22(24(31)25(34)35)28-9-1-2-15-11-30(26(36)37-15)14-5-7-18-17(10-14)29-19(32)12-38-18/h3-8,10,15,22,24,28H,1-2,9,11-12H2,(H,29,32)(H,34,35)/t15-,22-,24+/m1/s1
• InChIKey: QDKKRUQSUWLBNA-CHVDNLQBSA-N
• XLogP: 3.26
• TPSA: 129.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid?

The IUPAC name of (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid (CID 142764716) is (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid?

The canonical SMILES for (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid is O=C1CSc2ccc(N3C[C@@H](CCCN[C@@H]4c5c(F)ccc6ccc(=O)n(c56)[C@@H]4C(=O)O)OC3=O)cc2N1.

What is the InChIKey of (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid?

The InChIKey is QDKKRUQSUWLBNA-CHVDNLQBSA-N. The full InChI is InChI=1S/C26H23FN4O6S/c27-16-6-3-13-4-8-20(33)31-23(13)21(16)22(24(31)25(34)35)28-9-1-2-15-11-30(26(36)37-15)14-5-7-18-17(10-14)29-19(32)12-38-18/h3-8,10,15,22,24,28H,1-2,9,11-12H2,(H,29,32)(H,34,35)/t15-,22-,24+/m1/s1.

What are the key properties of (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid?

(2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid has a molecular weight of 538.56 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-5-fluoro-11-oxo-3-[3-[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]propylamino]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2-carboxylic acid is sourced from PubChem (CID 142764716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).