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

C18H14Cl2N2O3S — CID 8836176

IUPAC(3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)OCc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C18H14Cl2N2O3S/c1-11-7-13(22-25-11)10-26-17-14(3-2-6-21-17)18(23)24-9-12-4-5-15(19)16(20)8-12/h2-8H,9-10H2,1H3
InChIKeyQCJVOXQLHBNESA-UHFFFAOYSA-N
MW409.29 g/mol
LogP5.33
Rot. Bonds6

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

(3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 8836176) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID8836176
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Name(3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)OCc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C18H14Cl2N2O3S/c1-11-7-13(22-25-11)10-26-17-14(3-2-6-21-17)18(23)24-9-12-4-5-15(19)16(20)8-12/h2-8H,9-10H2,1H3
InChIKeyQCJVOXQLHBNESA-UHFFFAOYSA-N
XLogP5.33
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 8836176) is (3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1cc(CSc2ncccc2C(=O)OCc2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is QCJVOXQLHBNESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c1-11-7-13(22-25-11)10-26-17-14(3-2-6-21-17)18(23)24-9-12-4-5-15(19)16(20)8-12/h2-8H,9-10H2,1H3.
What are the key properties of (3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
(3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 409.29 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 8836176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).