(2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one

C21H23ClFN5O6 — CID 123858796

About (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one

(2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one (PubChem CID 123858796) has the molecular formula C21H23ClFN5O6 and a molecular weight of 495.90 g/mol. Its IUPAC name is (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one
• PubChem CID: 123858796
• Molecular Formula: C21H23ClFN5O6
• Molecular Weight: 495.90 g/mol
• Exact Mass: 495.13
• IUPAC Name: (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one
• SMILES: CC(=O)OCC(=O)Cl.O=C1O[C@@H](CCc2ccon2)CN1c1ccc(N2C=NNCC2)c(F)c1
• InChI: InChI=1S/C17H18FN5O3.C4H5ClO3/c18-15-9-13(2-4-16(15)22-7-6-19-20-11-22)23-10-14(26-17(23)24)3-1-12-5-8-25-21-12;1-3(6)8-2-4(5)7/h2,4-5,8-9,11,14,19H,1,3,6-7,10H2;2H2,1H3/t14-;/m0./s1
• InChIKey: YDSKPZHKNSPWLJ-UQKRIMTDSA-N
• XLogP: 2.44
• TPSA: 126.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.90
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one?

The IUPAC name of (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one (CID 123858796) is (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one is CC(=O)OCC(=O)Cl.O=C1O[C@@H](CCc2ccon2)CN1c1ccc(N2C=NNCC2)c(F)c1.

What is the InChIKey of (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one?

The InChIKey is YDSKPZHKNSPWLJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H18FN5O3.C4H5ClO3/c18-15-9-13(2-4-16(15)22-7-6-19-20-11-22)23-10-14(26-17(23)24)3-1-12-5-8-25-21-12;1-3(6)8-2-4(5)7/h2,4-5,8-9,11,14,19H,1,3,6-7,10H2;2H2,1H3/t14-;/m0./s1.

What are the key properties of (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one?

(2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one has a molecular weight of 495.90 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-2-oxoethyl) acetate;(5S)-3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-5-[2-(1,2-oxazol-3-yl)ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 123858796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).