3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one

C19H16F2N4O4S — CID 18447012

About 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one

3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 18447012) has the molecular formula C19H16F2N4O4S and a molecular weight of 434.42 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
• PubChem CID: 18447012
• Molecular Formula: C19H16F2N4O4S
• Molecular Weight: 434.42 g/mol
• Exact Mass: 434.09
• IUPAC Name: 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
• SMILES: C#Cc1cn(CC2CN(c3cc(F)c(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1
• InChI: InChI=1S/C19H16F2N4O4S/c1-2-13-9-24(23-22-13)10-15-11-25(19(26)29-15)14-7-16(20)18(17(21)8-14)12-3-5-30(27,28)6-4-12/h1,3,7-9,15H,4-6,10-11H2
• InChIKey: YUNVWOPFWMAXPG-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.42
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (CID 18447012) is 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is C#Cc1cn(CC2CN(c3cc(F)c(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1.

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

The InChIKey is YUNVWOPFWMAXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4S/c1-2-13-9-24(23-22-13)10-15-11-25(19(26)29-15)14-7-16(20)18(17(21)8-14)12-3-5-30(27,28)6-4-12/h1,3,7-9,15H,4-6,10-11H2.

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

3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 434.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 18447012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).