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

C27H27FN4O5S — CID 67348508

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

(5S)-5-[2-[[(3S)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl-(2-hydroxyethyl)amino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 67348508) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is (5S)-5-[2-[[(3S)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl-(2-hydroxyethyl)amino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[2-[[(3S)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl-(2-hydroxyethyl)amino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• PubChem CID: 67348508
• Molecular Formula: C27H27FN4O5S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.17
• IUPAC Name: (5S)-5-[2-[[(3S)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl-(2-hydroxyethyl)amino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• SMILES: O=C1CSc2ccc(N3C[C@H](CCN(CCO)C[C@H]4Cn5c(=O)ccc6ccc(F)c4c65)OC3=O)cc2N1
• InChI: InChI=1S/C27H27FN4O5S/c28-20-4-1-16-2-6-24(35)32-13-17(25(20)26(16)32)12-30(9-10-33)8-7-19-14-31(27(36)37-19)18-3-5-22-21(11-18)29-23(34)15-38-22/h1-6,11,17,19,33H,7-10,12-15H2,(H,29,34)/t17-,19-/m0/s1
• InChIKey: JYOUPTZTNIPMQL-HKUYNNGSSA-N
• XLogP: 2.99
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[2-[[(3S)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl-(2-hydroxyethyl)amino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 67348508) is (5S)-5-[2-[[(3S)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl-(2-hydroxyethyl)amino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

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

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

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

The InChIKey is JYOUPTZTNIPMQL-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c28-20-4-1-16-2-6-24(35)32-13-17(25(20)26(16)32)12-30(9-10-33)8-7-19-14-31(27(36)37-19)18-3-5-22-21(11-18)29-23(34)15-38-22/h1-6,11,17,19,33H,7-10,12-15H2,(H,29,34)/t17-,19-/m0/s1.

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

(5S)-5-[2-[[(3S)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl-(2-hydroxyethyl)amino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 538.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-[[(3S)-5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl-(2-hydroxyethyl)amino]ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 67348508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).