4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile

C26H23N5O4S — CID 136954899

About 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile

4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile (PubChem CID 136954899) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile
• PubChem CID: 136954899
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile
• SMILES: N#Cc1ccc(O)c(-c2cc(CNCCC3CN(c4ccc5c(c4)NC(=O)CS5)C(=O)O3)ccn2)c1
• InChI: InChI=1S/C26H23N5O4S/c27-12-16-1-3-23(32)20(9-16)21-10-17(5-8-29-21)13-28-7-6-19-14-31(26(34)35-19)18-2-4-24-22(11-18)30-25(33)15-36-24/h1-5,8-11,19,28,32H,6-7,13-15H2,(H,30,33)
• InChIKey: CHKYIUIAQNEZKZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 127.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	3.88
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 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile?

The IUPAC name of 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile (CID 136954899) is 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile.

What is the SMILES notation for 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile?

The canonical SMILES for 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile is N#Cc1ccc(O)c(-c2cc(CNCCC3CN(c4ccc5c(c4)NC(=O)CS5)C(=O)O3)ccn2)c1.

What is the InChIKey of 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile?

The InChIKey is CHKYIUIAQNEZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S/c27-12-16-1-3-23(32)20(9-16)21-10-17(5-8-29-21)13-28-7-6-19-14-31(26(34)35-19)18-2-4-24-22(11-18)30-25(33)15-36-24/h1-5,8-11,19,28,32H,6-7,13-15H2,(H,30,33).

What are the key properties of 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile?

4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile has a molecular weight of 501.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[4-[[2-[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 136954899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).