2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole

C15H14ClN3O2S2 — CID 46531368

IUPAC2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
SMILESCc1nc(C)c(-c2nnc(SCCOc3ccc(Cl)cc3)o2)s1
InChIInChI=1S/C15H14ClN3O2S2/c1-9-13(23-10(2)17-9)14-18-19-15(21-14)22-8-7-20-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3
InChIKeySCVTXYQUGUHPMF-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.63
Rot. Bonds6

About 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole

2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole (PubChem CID 46531368) has the molecular formula C15H14ClN3O2S2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
PubChem CID46531368
Molecular FormulaC15H14ClN3O2S2
Molecular Weight367.88 g/mol
Exact Mass367.02
IUPAC Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
SMILESCc1nc(C)c(-c2nnc(SCCOc3ccc(Cl)cc3)o2)s1
InChIInChI=1S/C15H14ClN3O2S2/c1-9-13(23-10(2)17-9)14-18-19-15(21-14)22-8-7-20-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3
InChIKeySCVTXYQUGUHPMF-UHFFFAOYSA-N
XLogP4.63
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole (CID 46531368) is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole is Cc1nc(C)c(-c2nnc(SCCOc3ccc(Cl)cc3)o2)s1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
The InChIKey is SCVTXYQUGUHPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S2/c1-9-13(23-10(2)17-9)14-18-19-15(21-14)22-8-7-20-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole?
2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole has a molecular weight of 367.88 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 46531368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).