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]-2,2-difluoroethanethioamide

C17H16F4N2O4S2 — CID 10127542

IUPACN-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
SMILESO=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c(C2C=CS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C17H16F4N2O4S2/c18-12-5-10(6-13(19)14(12)9-1-3-29(25,26)4-2-9)23-8-11(27-17(23)24)7-22-16(28)15(20)21/h1,3,5-6,9,11,15H,2,4,7-8H2,(H,22,28)/t9?,11-/m0/s1
InChIKeyFPNOSZATWWZDDC-UMJHXOGRSA-N
MW452.45 g/mol
LogP2.89
Rot. Bonds5

About 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]-2,2-difluoroethanethioamide

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]-2,2-difluoroethanethioamide (PubChem CID 10127542) has the molecular formula C17H16F4N2O4S2 and a molecular weight of 452.45 g/mol. Its IUPAC name is 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]-2,2-difluoroethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
PubChem CID10127542
Molecular FormulaC17H16F4N2O4S2
Molecular Weight452.45 g/mol
Exact Mass452.05
IUPAC NameN-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
SMILESO=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c(C2C=CS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C17H16F4N2O4S2/c18-12-5-10(6-13(19)14(12)9-1-3-29(25,26)4-2-9)23-8-11(27-17(23)24)7-22-16(28)15(20)21/h1,3,5-6,9,11,15H,2,4,7-8H2,(H,22,28)/t9?,11-/m0/s1
InChIKeyFPNOSZATWWZDDC-UMJHXOGRSA-N
XLogP2.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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]-2,2-difluoroethanethioamide?
The IUPAC name of 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]-2,2-difluoroethanethioamide (CID 10127542) is 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]-2,2-difluoroethanethioamide.
What is the SMILES notation for 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]-2,2-difluoroethanethioamide?
The canonical SMILES for 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]-2,2-difluoroethanethioamide is O=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c(C2C=CS(=O)(=O)CC2)c(F)c1.
What is the InChIKey of 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]-2,2-difluoroethanethioamide?
The InChIKey is FPNOSZATWWZDDC-UMJHXOGRSA-N. The full InChI is InChI=1S/C17H16F4N2O4S2/c18-12-5-10(6-13(19)14(12)9-1-3-29(25,26)4-2-9)23-8-11(27-17(23)24)7-22-16(28)15(20)21/h1,3,5-6,9,11,15H,2,4,7-8H2,(H,22,28)/t9?,11-/m0/s1.
What are the key properties of 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]-2,2-difluoroethanethioamide?
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]-2,2-difluoroethanethioamide has a molecular weight of 452.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2,2-difluoroethanethioamide is sourced from PubChem (CID 10127542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).