2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole

C10H9ClN2OS — CID 103520125

IUPAC2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2cccnc2Cl)n1
InChIInChI=1S/C10H9ClN2OS/c1-7-5-14-10(13-7)15-6-8-3-2-4-12-9(8)11/h2-5H,6H2,1H3
InChIKeyIRTWZPAITHILCG-UHFFFAOYSA-N
MW240.72 g/mol
LogP3.32
Rot. Bonds3

About 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole

2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole (PubChem CID 103520125) has the molecular formula C10H9ClN2OS and a molecular weight of 240.72 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole
PubChem CID103520125
Molecular FormulaC10H9ClN2OS
Molecular Weight240.72 g/mol
Exact Mass240.01
IUPAC Name2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2cccnc2Cl)n1
InChIInChI=1S/C10H9ClN2OS/c1-7-5-14-10(13-7)15-6-8-3-2-4-12-9(8)11/h2-5H,6H2,1H3
InChIKeyIRTWZPAITHILCG-UHFFFAOYSA-N
XLogP3.32
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole (CID 103520125) is 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole is Cc1coc(SCc2cccnc2Cl)n1.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The InChIKey is IRTWZPAITHILCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2OS/c1-7-5-14-10(13-7)15-6-8-3-2-4-12-9(8)11/h2-5H,6H2,1H3.
What are the key properties of 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole?
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole has a molecular weight of 240.72 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 103520125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).