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

C17H16Cl2F2N2O5S — CID 10151858

IUPAC2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESO=C(NC[C@H]1CN(c2cc(F)c(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(Cl)Cl
InChIInChI=1S/C17H16Cl2F2N2O5S/c18-15(19)16(24)22-7-11-8-23(17(25)28-11)10-5-12(20)14(13(21)6-10)9-1-3-29(26,27)4-2-9/h1,3,5-6,9,11,15H,2,4,7-8H2,(H,22,24)/t9?,11-/m0/s1
InChIKeyARUMYESTOIUTQO-UMJHXOGRSA-N
MW469.29 g/mol
LogP2.63
Rot. Bonds5

About 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-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)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10151858) has the molecular formula C17H16Cl2F2N2O5S and a molecular weight of 469.29 g/mol. Its IUPAC name is 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10151858
Molecular FormulaC17H16Cl2F2N2O5S
Molecular Weight469.29 g/mol
Exact Mass468.01
IUPAC Name2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESO=C(NC[C@H]1CN(c2cc(F)c(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(Cl)Cl
InChIInChI=1S/C17H16Cl2F2N2O5S/c18-15(19)16(24)22-7-11-8-23(17(25)28-11)10-5-12(20)14(13(21)6-10)9-1-3-29(26,27)4-2-9/h1,3,5-6,9,11,15H,2,4,7-8H2,(H,22,24)/t9?,11-/m0/s1
InChIKeyARUMYESTOIUTQO-UMJHXOGRSA-N
XLogP2.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-3,5-difluorophenyl]-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)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10151858) is 2,2-dichloro-N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-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)-3,5-difluorophenyl]-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)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is O=C(NC[C@H]1CN(c2cc(F)c(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)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is ARUMYESTOIUTQO-UMJHXOGRSA-N. The full InChI is InChI=1S/C17H16Cl2F2N2O5S/c18-15(19)16(24)22-7-11-8-23(17(25)28-11)10-5-12(20)14(13(21)6-10)9-1-3-29(26,27)4-2-9/h1,3,5-6,9,11,15H,2,4,7-8H2,(H,22,24)/t9?,11-/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)-3,5-difluorophenyl]-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)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 469.29 g/mol, XLogP of 2.63, 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)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10151858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).