2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde

C17H15F2N5O4S2 — CID 18447017

About 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde

2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde (PubChem CID 18447017) has the molecular formula C17H15F2N5O4S2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde.

Molecular Properties

• Compound Name: 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde
• PubChem CID: 18447017
• Molecular Formula: C17H15F2N5O4S2
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.05
• IUPAC Name: 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde
• SMILES: O=C1O[C@@H](Cn2nnc(C=S)n2)CN1c1cc(F)c(C2=CCS(=O)(=O)CC2)c(F)c1
• InChI: InChI=1S/C17H15F2N5O4S2/c18-13-5-11(6-14(19)16(13)10-1-3-30(26,27)4-2-10)23-7-12(28-17(23)25)8-24-21-15(9-29)20-22-24/h1,5-6,9,12H,2-4,7-8H2/t12-/m1/s1
• InChIKey: PSMPZKLIMSLJER-GFCCVEGCSA-N
• XLogP: 1.53
• TPSA: 107.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde?

The IUPAC name of 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde (CID 18447017) is 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde.

What is the SMILES notation for 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde?

The canonical SMILES for 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde is O=C1O[C@@H](Cn2nnc(C=S)n2)CN1c1cc(F)c(C2=CCS(=O)(=O)CC2)c(F)c1.

What is the InChIKey of 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde?

The InChIKey is PSMPZKLIMSLJER-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15F2N5O4S2/c18-13-5-11(6-14(19)16(13)10-1-3-30(26,27)4-2-10)23-7-12(28-17(23)25)8-24-21-15(9-29)20-22-24/h1,5-6,9,12H,2-4,7-8H2/t12-/m1/s1.

What are the key properties of 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde?

2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde has a molecular weight of 455.47 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde is sourced from PubChem (CID 18447017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).