A1BWO

C₁₆H₁₉F₂N₃O₆S — CID 156857753

About A1BWO

A1BWO (PubChem CID 156857753) has the molecular formula C₁₆H₁₉F₂N₃O₆S and a molecular weight of 419.41 g/mol. Its IUPAC name is methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: A1BWO
• PubChem CID: 156857753
• Molecular Formula: C₁₆H₁₉F₂N₃O₆S
• Molecular Weight: 419.41 g/mol
• Exact Mass: 419.10
• IUPAC Name: methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• SMILES: COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C16H19F2N3O6S/c1-26-15(22)19-8-11-9-21(16(23)27-11)10-6-12(17)14(13(18)7-10)20-2-4-28(24,25)5-3-20/h6-7,11H,2-5,8-9H2,1H3,(H,19,22)/t11-/m0/s1
• InChIKey: CCYKSCLMFZLAJH-NSHDSACASA-N
• XLogP: 0.88
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.41
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of A1BWO?

The IUPAC name of A1BWO (CID 156857753) is methyl N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

What is the SMILES notation for A1BWO?

The canonical SMILES for A1BWO is COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of A1BWO?

The InChIKey is CCYKSCLMFZLAJH-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F2N3O6S/c1-26-15(22)19-8-11-9-21(16(23)27-11)10-6-12(17)14(13(18)7-10)20-2-4-28(24,25)5-3-20/h6-7,11H,2-5,8-9H2,1H3,(H,19,22)/t11-/m0/s1.

What are the key properties of A1BWO?

A1BWO has a molecular weight of 419.41 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for A1BWO is sourced from PubChem (CID 156857753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156857753 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.