4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid

C15H12ClF2N3O4S — CID 87568254

IUPAC4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid
SMILESO=C(O)N1CC(Oc2cc(Cl)nc(SCc3cccc(F)c3F)n2)CO1
InChIInChI=1S/C15H12ClF2N3O4S/c16-11-4-12(25-9-5-21(15(22)23)24-6-9)20-14(19-11)26-7-8-2-1-3-10(17)13(8)18/h1-4,9H,5-7H2,(H,22,23)
InChIKeyJEALXEAYDBTAFF-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.37
Rot. Bonds5

About 4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid

4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid (PubChem CID 87568254) has the molecular formula C15H12ClF2N3O4S and a molecular weight of 403.79 g/mol. Its IUPAC name is 4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid
PubChem CID87568254
Molecular FormulaC15H12ClF2N3O4S
Molecular Weight403.79 g/mol
Exact Mass403.02
IUPAC Name4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid
SMILESO=C(O)N1CC(Oc2cc(Cl)nc(SCc3cccc(F)c3F)n2)CO1
InChIInChI=1S/C15H12ClF2N3O4S/c16-11-4-12(25-9-5-21(15(22)23)24-6-9)20-14(19-11)26-7-8-2-1-3-10(17)13(8)18/h1-4,9H,5-7H2,(H,22,23)
InChIKeyJEALXEAYDBTAFF-UHFFFAOYSA-N
XLogP3.37
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid with MolForge

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Related Compounds

2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid
CID 87856735
2-[4,6-dichloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-5-yl]acetic acid
CID 22288510
N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine
CID 143423410
4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine
CID 87250161
4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
CID 123230295
2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
CID 67105723
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide
CID 67051256
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(1-hydroxypropan-2-yloxy)pyrimidin-4-yl]cyclopropanesulfonamide
CID 73002310
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide
CID 59558845
4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine
CID 141306727
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide
CID 67051312
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]azetidine-1-sulfonamide
CID 11677275

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid?
The IUPAC name of 4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid (CID 87568254) is 4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid?
The canonical SMILES for 4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid is O=C(O)N1CC(Oc2cc(Cl)nc(SCc3cccc(F)c3F)n2)CO1.
What is the InChIKey of 4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid?
The InChIKey is JEALXEAYDBTAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3O4S/c16-11-4-12(25-9-5-21(15(22)23)24-6-9)20-14(19-11)26-7-8-2-1-3-10(17)13(8)18/h1-4,9H,5-7H2,(H,22,23).
What are the key properties of 4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid?
4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid has a molecular weight of 403.79 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxy-1,2-oxazolidine-2-carboxylic acid is sourced from PubChem (CID 87568254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).