2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C17H17Cl2FN2O5S — CID 10238463

About 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10238463) has the molecular formula C17H17Cl2FN2O5S and a molecular weight of 451.30 g/mol. Its IUPAC name is 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 10238463
• Molecular Formula: C17H17Cl2FN2O5S
• Molecular Weight: 451.30 g/mol
• Exact Mass: 450.02
• IUPAC Name: 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: O=C(NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(Cl)Cl
• InChI: InChI=1S/C17H17Cl2FN2O5S/c18-15(19)16(23)21-8-12-9-22(17(24)27-12)11-1-2-13(14(20)7-11)10-3-5-28(25,26)6-4-10/h1-3,5,7,10,12,15H,4,6,8-9H2,(H,21,23)/t10?,12-/m0/s1
• InChIKey: LGKJUQJGICWGGQ-KFJBMODSSA-N
• XLogP: 2.49
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.30
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10238463) is 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is O=C(NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(Cl)Cl.

What is the InChIKey of 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is LGKJUQJGICWGGQ-KFJBMODSSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O5S/c18-15(19)16(23)21-8-12-9-22(17(24)27-12)11-1-2-13(14(20)7-11)10-3-5-28(25,26)6-4-10/h1-3,5,7,10,12,15H,4,6,8-9H2,(H,21,23)/t10?,12-/m0/s1.

What are the key properties of 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 451.30 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10238463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).