2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

C20H18Cl2N2O4S — CID 31751709

IUPAC2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C20H18Cl2N2O4S/c1-12-15(13(2)28-24-12)11-29-19-14(5-4-8-23-19)20(25)27-10-9-26-18-16(21)6-3-7-17(18)22/h3-8H,9-11H2,1-2H3
InChIKeyAZKNHEXRNSODDP-UHFFFAOYSA-N
MW453.35 g/mol
LogP5.52
Rot. Bonds8

About 2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 31751709) has the molecular formula C20H18Cl2N2O4S and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID31751709
Molecular FormulaC20H18Cl2N2O4S
Molecular Weight453.35 g/mol
Exact Mass452.04
IUPAC Name2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1noc(C)c1CSc1ncccc1C(=O)OCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C20H18Cl2N2O4S/c1-12-15(13(2)28-24-12)11-29-19-14(5-4-8-23-19)20(25)27-10-9-26-18-16(21)6-3-7-17(18)22/h3-8H,9-11H2,1-2H3
InChIKeyAZKNHEXRNSODDP-UHFFFAOYSA-N
XLogP5.52
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.35
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate with MolForge

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Related Compounds

2-Chlorophenyl 2-{[(dipropylcarbamoyl)methyl]sulfanyl}pyridine-3-carboxylate
CID 4296372
5-[5-(2,6-Dichloro-4-thiazol-2-yl-phenoxy)pentyl]-3-methyl-isoxazole
CID 15954772
(2-Chloro-6-fluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836177
(3-Fluoro-4-methoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836394
2-(4-Fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836402
(5-Fluoro-2-methoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836500
(2,3-Difluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 9380120
(3-Fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 18192515
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 18228911
(2-Chloro-4-fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 30968525
(4-Fluorophenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31750768
[2-[3-Chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751648

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 31751709) is 2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for 2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1noc(C)c1CSc1ncccc1C(=O)OCCOc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is AZKNHEXRNSODDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S/c1-12-15(13(2)28-24-12)11-29-19-14(5-4-8-23-19)20(25)27-10-9-26-18-16(21)6-3-7-17(18)22/h3-8H,9-11H2,1-2H3.
What are the key properties of 2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?
2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 453.35 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 31751709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).