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

C17H18Cl2N2O5S — CID 10127250

About 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-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)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10127250) has the molecular formula C17H18Cl2N2O5S and a molecular weight of 433.31 g/mol. Its IUPAC name is 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-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)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 10127250
• Molecular Formula: C17H18Cl2N2O5S
• Molecular Weight: 433.31 g/mol
• Exact Mass: 432.03
• IUPAC Name: 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: O=C(NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(Cl)Cl
• InChI: InChI=1S/C17H18Cl2N2O5S/c18-15(19)16(22)20-9-14-10-21(17(23)26-14)13-3-1-11(2-4-13)12-5-7-27(24,25)8-6-12/h1-5,7,12,14-15H,6,8-10H2,(H,20,22)/t12?,14-/m0/s1
• InChIKey: SIKYCDKAKQLYLW-PYMCNQPYSA-N
• XLogP: 2.35
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.31
LogP ≤ 5	2.35
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)phenyl]-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)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10127250) is 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-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)phenyl]-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)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is O=C(NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)cc2)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)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is SIKYCDKAKQLYLW-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5S/c18-15(19)16(22)20-9-14-10-21(17(23)26-14)13-3-1-11(2-4-13)12-5-7-27(24,25)8-6-12/h1-5,7,12,14-15H,6,8-10H2,(H,20,22)/t12?,14-/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)phenyl]-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)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 433.31 g/mol, XLogP of 2.35, 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)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10127250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).