(2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C18H14ClFN2O3S — CID 8836177

IUPAC(2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)OCc2c(F)cccc2Cl)no1
InChIInChI=1S/C18H14ClFN2O3S/c1-11-8-12(22-25-11)10-26-17-13(4-3-7-21-17)18(23)24-9-14-15(19)5-2-6-16(14)20/h2-8H,9-10H2,1H3
InChIKeyPKVGRJXGMOAFBA-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.82
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

(2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 8836177) has the molecular formula C18H14ClFN2O3S and a molecular weight of 392.84 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID8836177
Molecular FormulaC18H14ClFN2O3S
Molecular Weight392.84 g/mol
Exact Mass392.04
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)OCc2c(F)cccc2Cl)no1
InChIInChI=1S/C18H14ClFN2O3S/c1-11-8-12(22-25-11)10-26-17-13(4-3-7-21-17)18(23)24-9-14-15(19)5-2-6-16(14)20/h2-8H,9-10H2,1H3
InChIKeyPKVGRJXGMOAFBA-UHFFFAOYSA-N
XLogP4.82
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 8836177) is (2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1cc(CSc2ncccc2C(=O)OCc2c(F)cccc2Cl)no1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is PKVGRJXGMOAFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3S/c1-11-8-12(22-25-11)10-26-17-13(4-3-7-21-17)18(23)24-9-14-15(19)5-2-6-16(14)20/h2-8H,9-10H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
(2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 8836177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).