6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole

C17H12ClN3O3S — CID 56522476

IUPAC6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccc(-c2nc(CSc3nc4ccc(Cl)cc4o3)no2)cc1
InChIInChI=1S/C17H12ClN3O3S/c1-22-12-5-2-10(3-6-12)16-20-15(21-24-16)9-25-17-19-13-7-4-11(18)8-14(13)23-17/h2-8H,9H2,1H3
InChIKeyCHGQCQSVXBHJCW-UHFFFAOYSA-N
MW373.82 g/mol
LogP4.83
Rot. Bonds5

About 6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole

6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 56522476) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is 6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID56522476
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccc(-c2nc(CSc3nc4ccc(Cl)cc4o3)no2)cc1
InChIInChI=1S/C17H12ClN3O3S/c1-22-12-5-2-10(3-6-12)16-20-15(21-24-16)9-25-17-19-13-7-4-11(18)8-14(13)23-17/h2-8H,9H2,1H3
InChIKeyCHGQCQSVXBHJCW-UHFFFAOYSA-N
XLogP4.83
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole (CID 56522476) is 6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole is COc1ccc(-c2nc(CSc3nc4ccc(Cl)cc4o3)no2)cc1.
What is the InChIKey of 6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is CHGQCQSVXBHJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c1-22-12-5-2-10(3-6-12)16-20-15(21-24-16)9-25-17-19-13-7-4-11(18)8-14(13)23-17/h2-8H,9H2,1H3.
What are the key properties of 6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole?
6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 373.82 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 56522476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).