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

C19H21FN4O6S2 — CID 18447048

IUPAC3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)Cc1cn(CC2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1
InChIInChI=1S/C19H21FN4O6S2/c1-31(26,27)12-14-9-23(22-21-14)10-16-11-24(19(25)30-16)15-2-3-17(18(20)8-15)13-4-6-32(28,29)7-5-13/h2-4,8-9,16H,5-7,10-12H2,1H3
InChIKeyDHSQGZLVMMGFNF-UHFFFAOYSA-N
MW484.53 g/mol
LogP1.19
Rot. Bonds6

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

3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 18447048) has the molecular formula C19H21FN4O6S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID18447048
Molecular FormulaC19H21FN4O6S2
Molecular Weight484.53 g/mol
Exact Mass484.09
IUPAC Name3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)Cc1cn(CC2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1
InChIInChI=1S/C19H21FN4O6S2/c1-31(26,27)12-14-9-23(22-21-14)10-16-11-24(19(25)30-16)15-2-3-17(18(20)8-15)13-4-6-32(28,29)7-5-13/h2-4,8-9,16H,5-7,10-12H2,1H3
InChIKeyDHSQGZLVMMGFNF-UHFFFAOYSA-N
XLogP1.19
TPSA128.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 18447033
(5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 10288930
[amino-[[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methylsulfanyl]methylidene]azanium
CID 58840979
[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate
CID 10312499
N-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetamide
CID 10216968
5-(aminomethyl)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one;methanamine
CID 142276629
2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile
CID 10151536
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
(5R)-3-(3-fluoro-4-methylphenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 148664215
(5R)-3-[3-fluoro-4-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 68878195
N-[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]acetamide
CID 10296532
2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide
CID 174468836

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-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-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (CID 18447048) is 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-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-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-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-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is CS(=O)(=O)Cc1cn(CC2CN(c3ccc(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-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is DHSQGZLVMMGFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O6S2/c1-31(26,27)12-14-9-23(22-21-14)10-16-11-24(19(25)30-16)15-2-3-17(18(20)8-15)13-4-6-32(28,29)7-5-13/h2-4,8-9,16H,5-7,10-12H2,1H3.
What are the key properties of 3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 484.53 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 18447048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).