2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

C16H12ClN3O2S2 — CID 17391032

IUPAC2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1noc(C)c1CSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C16H12ClN3O2S2/c1-8-11(9(2)22-20-8)7-23-16-19-18-15(21-16)14-13(17)10-5-3-4-6-12(10)24-14/h3-6H,7H2,1-2H3
InChIKeyPDYYGUMZZMJDOR-UHFFFAOYSA-N
MW377.88 g/mol
LogP5.50
Rot. Bonds4

About 2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 17391032) has the molecular formula C16H12ClN3O2S2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID17391032
Molecular FormulaC16H12ClN3O2S2
Molecular Weight377.88 g/mol
Exact Mass377.01
IUPAC Name2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1noc(C)c1CSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C16H12ClN3O2S2/c1-8-11(9(2)22-20-8)7-23-16-19-18-15(21-16)14-13(17)10-5-3-4-6-12(10)24-14/h3-6H,7H2,1-2H3
InChIKeyPDYYGUMZZMJDOR-UHFFFAOYSA-N
XLogP5.50
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 17391032) is 2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole is Cc1noc(C)c1CSc1nnc(-c2sc3ccccc3c2Cl)o1.
What is the InChIKey of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is PDYYGUMZZMJDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S2/c1-8-11(9(2)22-20-8)7-23-16-19-18-15(21-16)14-13(17)10-5-3-4-6-12(10)24-14/h3-6H,7H2,1-2H3.
What are the key properties of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 377.88 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 17391032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).