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

C19H16F2N2O3S — CID 9380120

IUPAC(2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCc1cccc(F)c1F
InChIInChI=1S/C19H16F2N2O3S/c1-11-15(12(2)26-23-11)10-27-18-14(6-4-8-22-18)19(24)25-9-13-5-3-7-16(20)17(13)21/h3-8H,9-10H2,1-2H3
InChIKeyNPBOTFUUVYKRJH-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.61
Rot. Bonds6

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

(2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 9380120) has the molecular formula C19H16F2N2O3S and a molecular weight of 390.41 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID9380120
Molecular FormulaC19H16F2N2O3S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name(2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCc1cccc(F)c1F
InChIInChI=1S/C19H16F2N2O3S/c1-11-15(12(2)26-23-11)10-27-18-14(6-4-8-22-18)19(24)25-9-13-5-3-7-16(20)17(13)21/h3-8H,9-10H2,1-2H3
InChIKeyNPBOTFUUVYKRJH-UHFFFAOYSA-N
XLogP4.61
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of (2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 9380120) is (2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for (2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for (2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1noc(C)c1CSc1ncccc1C(=O)OCc1cccc(F)c1F.
What is the InChIKey of (2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is NPBOTFUUVYKRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3S/c1-11-15(12(2)26-23-11)10-27-18-14(6-4-8-22-18)19(24)25-9-13-5-3-7-16(20)17(13)21/h3-8H,9-10H2,1-2H3.
What are the key properties of (2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
(2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 390.41 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 9380120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).