(5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C25H23FN4O5S — CID 45381334

About (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

(5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 45381334) has the molecular formula C25H23FN4O5S and a molecular weight of 510.55 g/mol. Its IUPAC name is (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• PubChem CID: 45381334
• Molecular Formula: C25H23FN4O5S
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.14
• IUPAC Name: (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• SMILES: O=C1CSc2ccc(N3C[C@H](CCNCC4(O)Cn5c(=O)ccc6ccc(F)c4c65)OC3=O)cc2N1
• InChI: InChI=1S/C25H23FN4O5S/c26-17-4-1-14-2-6-21(32)30-13-25(34,22(17)23(14)30)12-27-8-7-16-10-29(24(33)35-16)15-3-5-19-18(9-15)28-20(31)11-36-19/h1-6,9,16,27,34H,7-8,10-13H2,(H,28,31)/t16-,25?/m0/s1
• InChIKey: RQWGCITZSISLBY-YPHZTSLFSA-N
• XLogP: 2.39
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	2.39
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 (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 45381334) is (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The canonical SMILES for (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is O=C1CSc2ccc(N3C[C@H](CCNCC4(O)Cn5c(=O)ccc6ccc(F)c4c65)OC3=O)cc2N1.

What is the InChIKey of (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The InChIKey is RQWGCITZSISLBY-YPHZTSLFSA-N. The full InChI is InChI=1S/C25H23FN4O5S/c26-17-4-1-14-2-6-21(32)30-13-25(34,22(17)23(14)30)12-27-8-7-16-10-29(24(33)35-16)15-3-5-19-18(9-15)28-20(31)11-36-19/h1-6,9,16,27,34H,7-8,10-13H2,(H,28,31)/t16-,25?/m0/s1.

What are the key properties of (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

(5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 510.55 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-[(5-fluoro-3-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 45381334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).