5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole

C15H10ClN3O3S — CID 86964814

IUPAC5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole
SMILESCc1cc(Cl)cc2nc(SCc3noc(-c4ccoc4)n3)oc12
InChIInChI=1S/C15H10ClN3O3S/c1-8-4-10(16)5-11-13(8)21-15(17-11)23-7-12-18-14(22-19-12)9-2-3-20-6-9/h2-6H,7H2,1H3
InChIKeyCASPCEKASSHRSP-UHFFFAOYSA-N
MW347.78 g/mol
LogP4.72
Rot. Bonds4

About 5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole

5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole (PubChem CID 86964814) has the molecular formula C15H10ClN3O3S and a molecular weight of 347.78 g/mol. Its IUPAC name is 5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole
PubChem CID86964814
Molecular FormulaC15H10ClN3O3S
Molecular Weight347.78 g/mol
Exact Mass347.01
IUPAC Name5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole
SMILESCc1cc(Cl)cc2nc(SCc3noc(-c4ccoc4)n3)oc12
InChIInChI=1S/C15H10ClN3O3S/c1-8-4-10(16)5-11-13(8)21-15(17-11)23-7-12-18-14(22-19-12)9-2-3-20-6-9/h2-6H,7H2,1H3
InChIKeyCASPCEKASSHRSP-UHFFFAOYSA-N
XLogP4.72
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole (CID 86964814) is 5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole is Cc1cc(Cl)cc2nc(SCc3noc(-c4ccoc4)n3)oc12.
What is the InChIKey of 5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole?
The InChIKey is CASPCEKASSHRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3S/c1-8-4-10(16)5-11-13(8)21-15(17-11)23-7-12-18-14(22-19-12)9-2-3-20-6-9/h2-6H,7H2,1H3.
What are the key properties of 5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole?
5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole has a molecular weight of 347.78 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-methyl-1,3-benzoxazole is sourced from PubChem (CID 86964814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).