(2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

C19H16ClFN2O3S — CID 30968525

IUPAC(2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCc1ccc(F)cc1Cl
InChIInChI=1S/C19H16ClFN2O3S/c1-11-16(12(2)26-23-11)10-27-18-15(4-3-7-22-18)19(24)25-9-13-5-6-14(21)8-17(13)20/h3-8H,9-10H2,1-2H3
InChIKeyIELVGJYMXSUFRH-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.13
Rot. Bonds6

About (2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

(2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 30968525) has the molecular formula C19H16ClFN2O3S and a molecular weight of 406.87 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID30968525
Molecular FormulaC19H16ClFN2O3S
Molecular Weight406.87 g/mol
Exact Mass406.06
IUPAC Name(2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCc1ccc(F)cc1Cl
InChIInChI=1S/C19H16ClFN2O3S/c1-11-16(12(2)26-23-11)10-27-18-15(4-3-7-22-18)19(24)25-9-13-5-6-14(21)8-17(13)20/h3-8H,9-10H2,1-2H3
InChIKeyIELVGJYMXSUFRH-UHFFFAOYSA-N
XLogP5.13
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 30968525) is (2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1noc(C)c1CSc1ncccc1C(=O)OCc1ccc(F)cc1Cl.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is IELVGJYMXSUFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O3S/c1-11-16(12(2)26-23-11)10-27-18-15(4-3-7-22-18)19(24)25-9-13-5-6-14(21)8-17(13)20/h3-8H,9-10H2,1-2H3.
What are the key properties of (2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
(2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 30968525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).