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

C18H18BrFN4O4S — CID 18447033

IUPAC5-[[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
SMILESO=C1OC(Cn2cc(CBr)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C18H18BrFN4O4S/c19-8-13-9-23(22-21-13)10-15-11-24(18(25)28-15)14-1-2-16(17(20)7-14)12-3-5-29(26,27)6-4-12/h1-3,7,9,15H,4-6,8,10-11H2
InChIKeyPTFQVQBTCMOOCA-UHFFFAOYSA-N
MW485.34 g/mol
LogP2.54
Rot. Bonds5

About 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

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 (PubChem CID 18447033) has the molecular formula C18H18BrFN4O4S and a molecular weight of 485.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID18447033
Molecular FormulaC18H18BrFN4O4S
Molecular Weight485.34 g/mol
Exact Mass484.02
IUPAC Name5-[[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
SMILESO=C1OC(Cn2cc(CBr)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C18H18BrFN4O4S/c19-8-13-9-23(22-21-13)10-15-11-24(18(25)28-15)14-1-2-16(17(20)7-14)12-3-5-29(26,27)6-4-12/h1-3,7,9,15H,4-6,8,10-11H2
InChIKeyPTFQVQBTCMOOCA-UHFFFAOYSA-N
XLogP2.54
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
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
[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
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
[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
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
5-(aminomethyl)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one;methanamine
CID 142276629
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC(Cn2cc(CBr)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is PTFQVQBTCMOOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4O4S/c19-8-13-9-23(22-21-13)10-15-11-24(18(25)28-15)14-1-2-16(17(20)7-14)12-3-5-29(26,27)6-4-12/h1-3,7,9,15H,4-6,8,10-11H2.
What are the key properties of 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?
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 has a molecular weight of 485.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18447033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).